data_GAMMA_FD3M_ZHOU_AND__publ
# 8. Phase information from GSAS
_pd_phase_name
"gamma alumina (Fd3m) Zhou and Snyder (1991)"
_cell_length_a 7.887(8)
_cell_length_b 7.887
_cell_length_c 7.887
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 494.0(15)
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M "F d -3 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x+1/4,+y+1/4,-z
5 -z,+x+1/4,+y+1/4
6 +y+1/4,-z,+x+1/4
7 -z+1/4,+x+1/2,-y+3/4
8 -y+3/4,-z+1/4,+x+1/2
9 +y+1/2,-z+1/4,-x+3/4
10 -x+3/4,+y+1/2,-z+1/4
11 -z+1/4,-x+3/4,+y+1/2
12 +x+1/2,-y+3/4,-z+1/4
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y+1/4,+x+1/4,-z
17 -z,+y+1/4,+x+1/4
18 +x+1/4,-z,+y+1/4
19 -z+1/4,+y+1/2,-x+3/4
20 -x+3/4,-z+1/4,+y+1/2
21 +x+1/2,-z+1/4,-y+3/4
22 -y+3/4,+x+1/2,-z+1/4
23 -z+1/4,-y+3/4,+x+1/2
24 +y+1/2,-x+3/4,-z+1/4
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x+3/4,-y+3/4,+z
-5 +z,-x+3/4,-y+3/4
-6 -y+3/4,+z,-x+3/4
-7 +z+3/4,-x+1/2,+y+1/4
-8 +y+1/4,+z+3/4,-x+1/2
-9 -y+1/2,+z+3/4,+x+1/4
-10 +x+1/4,-y+1/2,+z+3/4
-11 +z+3/4,+x+1/4,-y+1/2
-12 -x+1/2,+y+1/4,+z+3/4
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y+3/4,-x+3/4,+z
-17 +z,-y+3/4,-x+3/4
-18 -x+3/4,+z,-y+3/4
-19 +z+3/4,-y+1/2,+x+1/4
-20 +x+1/4,+z+3/4,-y+1/2
-21 -x+1/2,+z+3/4,+y+1/4
-22 +y+1/4,-x+1/2,+z+3/4
-23 +z+3/4,+y+1/4,-x+1/2
-24 -y+1/2,+x+1/4,+z+3/4
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x+1/4,+y+3/4,-z+1/2
105 -z,+x+3/4,+y+3/4
106 +y+1/4,-z+1/2,+x+3/4
107 -z+1/4,+x,-y+1/4
108 -y+3/4,-z+3/4,+x
109 +y+1/2,-z+3/4,-x+1/4
110 -x+3/4,+y,-z+3/4
111 -z+1/4,-x+1/4,+y
112 +x+1/2,-y+1/4,-z+3/4
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y+1/4,+x+3/4,-z+1/2
117 -z,+y+3/4,+x+3/4
118 +x+1/4,-z+1/2,+y+3/4
119 -z+1/4,+y,-x+1/4
120 -x+3/4,-z+3/4,+y
121 +x+1/2,-z+3/4,-y+1/4
122 -y+3/4,+x,-z+3/4
123 -z+1/4,-y+1/4,+x
124 +y+1/2,-x+1/4,-z+3/4
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x+3/4,-y+1/4,+z+1/2
-105 +z,-x+1/4,-y+1/4
-106 -y+3/4,+z+1/2,-x+1/4
-107 +z+3/4,-x,+y+3/4
-108 +y+1/4,+z+1/4,-x
-109 -y+1/2,+z+1/4,+x+3/4
-110 +x+1/4,-y,+z+1/4
-111 +z+3/4,+x+3/4,-y
-112 -x+1/2,+y+3/4,+z+1/4
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y+3/4,-x+1/4,+z+1/2
-117 +z,-y+1/4,-x+1/4
-118 -x+3/4,+z+1/2,-y+1/4
-119 +z+3/4,-y,+x+3/4
-120 +x+1/4,+z+1/4,-y
-121 -x+1/2,+z+1/4,+y+3/4
-122 +y+1/4,-x,+z+1/4
-123 +z+3/4,+y+3/4,-x
-124 -y+1/2,+x+3/4,+z+1/4
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+3/4,+y+1/4,-z+1/2
205 -z+1/2,+x+1/4,+y+3/4
206 +y+3/4,-z,+x+3/4
207 -z+3/4,+x+1/2,-y+1/4
208 -y+1/4,-z+1/4,+x
209 +y,-z+1/4,-x+1/4
210 -x+1/4,+y+1/2,-z+3/4
211 -z+3/4,-x+3/4,+y
212 +x,-y+3/4,-z+3/4
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+3/4,+x+1/4,-z+1/2
217 -z+1/2,+y+1/4,+x+3/4
218 +x+3/4,-z,+y+3/4
219 -z+3/4,+y+1/2,-x+1/4
220 -x+1/4,-z+1/4,+y
221 +x,-z+1/4,-y+1/4
222 -y+1/4,+x+1/2,-z+3/4
223 -z+3/4,-y+3/4,+x
224 +y,-x+3/4,-z+3/4
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/4,-y+3/4,+z+1/2
-205 +z+1/2,-x+3/4,-y+1/4
-206 -y+1/4,+z,-x+1/4
-207 +z+1/4,-x+1/2,+y+3/4
-208 +y+3/4,+z+3/4,-x
-209 -y,+z+3/4,+x+3/4
-210 +x+3/4,-y+1/2,+z+1/4
-211 +z+1/4,+x+1/4,-y
-212 -x,+y+1/4,+z+1/4
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/4,-x+3/4,+z+1/2
-217 +z+1/2,-y+3/4,-x+1/4
-218 -x+1/4,+z,-y+1/4
-219 +z+1/4,-y+1/2,+x+3/4
-220 +x+3/4,+z+3/4,-y
-221 -x,+z+3/4,+y+3/4
-222 +y+3/4,-x+1/2,+z+1/4
-223 +z+1/4,+y+1/4,-x
-224 -y,+x+1/4,+z+1/4
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+3/4,+y+3/4,-z
305 -z+1/2,+x+3/4,+y+1/4
306 +y+3/4,-z+1/2,+x+1/4
307 -z+3/4,+x,-y+3/4
308 -y+1/4,-z+3/4,+x+1/2
309 +y,-z+3/4,-x+3/4
310 -x+1/4,+y,-z+1/4
311 -z+3/4,-x+1/4,+y+1/2
312 +x,-y+1/4,-z+1/4
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+3/4,+x+3/4,-z
317 -z+1/2,+y+3/4,+x+1/4
318 +x+3/4,-z+1/2,+y+1/4
319 -z+3/4,+y,-x+3/4
320 -x+1/4,-z+3/4,+y+1/2
321 +x,-z+3/4,-y+3/4
322 -y+1/4,+x,-z+1/4
323 -z+3/4,-y+1/4,+x+1/2
324 +y,-x+1/4,-z+1/4
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/4,-y+1/4,+z
-305 +z+1/2,-x+1/4,-y+3/4
-306 -y+1/4,+z+1/2,-x+3/4
-307 +z+1/4,-x,+y+1/4
-308 +y+3/4,+z+1/4,-x+1/2
-309 -y,+z+1/4,+x+1/4
-310 +x+3/4,-y,+z+3/4
-311 +z+1/4,+x+3/4,-y+1/2
-312 -x,+y+3/4,+z+3/4
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/4,-x+1/4,+z
-317 +z+1/2,-y+1/4,-x+3/4
-318 -x+1/4,+z+1/2,-y+3/4
-319 +z+1/4,-y,+x+1/4
-320 +x+3/4,+z+1/4,-y+1/2
-321 -x,+z+1/4,+y+1/4
-322 +y+3/4,-x,+z+3/4
-323 +z+1/4,+y+3/4,-x+1/2
-324 -y,+x+3/4,+z+3/4
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Al+3
Al1 0.125 0.125 0.125 0.58 Uiso 0.025 8
Al+3
Al2 0.5 0.5 0.5 0.84 Uiso 0.025 16
O-2
O1 0.2547 0.2547 0.2547 1.0 Uiso 0.025 32
Al+3
Al3 0.0272 0.0272 0.0272 0.17 Uiso 0.025 32
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum "Al0.74 O"
_chemical_formula_weight 35.83
_cell_formula_units_Z 32
# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7718(14) . 1_555 N
Al1 O1 1.7718(14) . 107_555 N
Al1 O1 1.7718(14) . 111_555 N
Al1 O1 1.7718(14) . -105_544 N
Al1 Al3 1.3360(10) . 1_555 N
Al1 Al3 2.0792(16) . 4_555 N
Al1 Al3 2.0792(16) . 5_555 N
Al1 Al3 2.0792(16) . 6_555 N
Al1 Al3 2.0792(16) . -1_555 N
Al1 Al3 1.3360(10) . 107_555 N
Al1 Al3 1.3360(10) . 111_555 N
Al1 Al3 1.3360(10) . -105_544 N
Al2 Al2 2.7885(28) . 4_556 N
Al2 Al2 2.7885(20) . 5_655 N
Al2 Al2 2.7885(20) . 6_565 N
Al2 Al2 2.7885(28) . -4_555 N
Al2 Al2 2.7885(20) . -5_555 N
Al2 Al2 2.7885(20) . -6_555 N
Al2 O1 1.9354(20) . 4_556 N
Al2 O1 1.9354(20) . 5_655 N
Al2 O1 1.9354(20) . 6_565 N
Al2 O1 1.9354(20) . -4_555 N
Al2 O1 1.9354(20) . -5_555 N
Al2 O1 1.9354(20) . -6_555 N
Al2 Al3 2.8131(21) . 7_555 N
Al2 Al3 2.8131(29) . 8_555 N
Al2 Al3 2.8131(21) . 9_555 N
Al2 Al3 2.8131(21) . 10_555 N
Al2 Al3 2.8131(29) . 11_555 N
Al2 Al3 2.8131(21) . 12_555 N
Al2 Al3 2.8131(21) . -7_555 N
Al2 Al3 2.8131(29) . -8_555 N
Al2 Al3 2.8131(21) . -9_555 N
Al2 Al3 2.8131(21) . -10_555 N
Al2 Al3 2.8131(29) . -11_555 N
Al2 Al3 2.8131(21) . -12_555 N
O1 Al1 1.7718(14) . 1_555 N
O1 Al2 1.9354(20) . -4_555 N
O1 Al2 1.9354(20) . -5_555 N
O1 Al2 1.9354(20) . -6_555 N
O1 Al3 2.2375(22) . 4_555 N
O1 Al3 2.2375(23) . 5_555 N
O1 Al3 2.2375(23) . 6_555 N
O1 Al3 1.8292(18) . 107_555 N
O1 Al3 1.8292(18) . 111_555 N
O1 Al3 1.8292(18) . -105_544 N
Al3 Al1 1.3360(10) . 1_555 N
Al3 Al1 2.0792(16) . -1_555 N
Al3 Al2 2.8131(21) . 7_545 N
Al3 Al2 2.8131(29) . 8_554 N
Al3 Al2 2.8131(21) . 9_455 N
Al3 Al2 2.8131(21) . 10_545 N
Al3 Al2 2.8131(29) . 11_554 N
Al3 Al2 2.8131(21) . 12_455 N
Al3 O1 2.2375(23) . 105_544 N
Al3 O1 1.8292(18) . 107_555 N
Al3 O1 1.8292(18) . 111_555 N
Al3 O1 1.8292(18) . -105_544 N
Al3 O1 2.2375(23) . -107_443 N
Al3 O1 2.2375(22) . -111_434 N
Al3 Al3 2.8213(28) . 4_555 N
Al3 Al3 2.8213(20) . 5_555 N
Al3 Al3 2.8213(20) . 6_555 N
Al3 Al3 0.7431(6) . -1_555 N
Al3 Al3 2.8213(20) . 105_544 N
Al3 Al3 2.1817(16) . 107_555 N
Al3 Al3 2.1817(22) . 111_555 N
Al3 Al3 2.1817(16) . -105_544 N
Al3 Al3 2.8213(20) . -107_443 N
Al3 Al3 2.8213(28) . -111_434 N
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O1 109.47(4) 1_555 . 107_443 N
O1 Al1 O1 109.47(8) 1_555 . 111_443 N
O1 Al1 O1 109.47(4) 1_555 . -105_454 N
O1 Al1 Al3 179.9802 1_555 . 1_555 N
O1 Al1 Al3 70.53(8) 1_555 . 4_555 N
O1 Al1 Al3 70.53(4) 1_555 . 5_555 N
O1 Al1 Al3 70.53(4) 1_555 . 6_555 N
O1 Al1 Al3 179.972 1_555 . -1_555 N
O1 Al1 Al3 70.53(4) 1_555 . 107_433 N
O1 Al1 Al3 70.53(8) 1_555 . 111_433 N
O1 Al1 Al3 70.53(4) 1_555 . -105_444 N
O1 Al1 O1 109.47(4) 107_443 . 111_443 N
O1 Al1 O1 109.47(8) 107_443 . -105_454 N
O1 Al1 Al3 70.53(4) 107_433 . 1_555 N
O1 Al1 Al3 70.53(4) 107_433 . 4_555 N
O1 Al1 Al3 70.53(8) 107_433 . 5_555 N
O1 Al1 Al3 179.9802 107_433 . 6_555 N
O1 Al1 Al3 70.53(4) 107_433 . -1_555 N
O1 Al1 Al3 180.0 107_433 . 107_433 N
O1 Al1 Al3 70.53(4) 107_433 . 111_433 N
O1 Al1 Al3 70.53(8) 107_433 . -105_444 N
O1 Al1 O1 109.47(4) 111_443 . -105_454 N
O1 Al1 Al3 70.53(8) 111_433 . 1_555 N
O1 Al1 Al3 179.9802 111_433 . 4_555 N
O1 Al1 Al3 70.53(4) 111_433 . 5_555 N
O1 Al1 Al3 70.53(4) 111_433 . 6_555 N
O1 Al1 Al3 70.53(8) 111_433 . -1_555 N
O1 Al1 Al3 70.53(4) 111_433 . 107_433 N
O1 Al1 Al3 180.0 111_433 . 111_433 N
O1 Al1 Al3 70.53(4) 111_433 . -105_444 N
O1 Al1 Al3 70.53(4) -105_444 . 1_555 N
O1 Al1 Al3 70.53(4) -105_444 . 4_555 N
O1 Al1 Al3 180.0 -105_444 . 5_555 N
O1 Al1 Al3 70.53(8) -105_444 . 6_555 N
O1 Al1 Al3 70.53(4) -105_444 . -1_555 N
O1 Al1 Al3 70.53(8) -105_444 . 107_433 N
O1 Al1 Al3 70.53(4) -105_444 . 111_433 N
O1 Al1 Al3 180.0 -105_444 . -105_444 N
Al3 Al1 Al3 109.47(8) 1_555 . 4_555 N
Al3 Al1 Al3 109.47(4) 1_555 . 5_555 N
Al3 Al1 Al3 109.47(4) 1_555 . 6_555 N
Al3 Al1 Al3 0.0 1_555 . -1_555 N
Al3 Al1 Al3 109.47(4) 1_555 . 107_433 N
Al3 Al1 Al3 109.47(8) 1_555 . 111_433 N
Al3 Al1 Al3 109.47(4) 1_555 . -105_444 N
Al3 Al1 Al3 109.47(4) 4_555 . 5_555 N
Al3 Al1 Al3 109.47(4) 4_555 . 6_555 N
Al3 Al1 Al3 109.47(8) 4_555 . -1_555 N
Al3 Al1 Al3 109.47(4) 4_555 . 107_433 N
Al3 Al1 Al3 0.0 4_555 . 111_433 N
Al3 Al1 Al3 109.47(4) 4_555 . -105_444 N
Al3 Al1 Al3 109.47(8) 5_555 . 6_555 N
Al3 Al1 Al3 109.47(4) 5_555 . -1_555 N
Al3 Al1 Al3 109.47(8) 5_555 . 107_433 N
Al3 Al1 Al3 109.47(4) 5_555 . 111_433 N
Al3 Al1 Al3 0.0 5_555 . -105_444 N
Al3 Al1 Al3 109.47(4) 6_555 . -1_555 N
Al3 Al1 Al3 0.0 6_555 . 107_433 N
Al3 Al1 Al3 109.47(4) 6_555 . 111_433 N
Al3 Al1 Al3 109.47(8) 6_555 . -105_444 N
Al3 Al1 Al3 109.47(4) -1_555 . 107_433 N
Al3 Al1 Al3 109.47(8) -1_555 . 111_433 N
Al3 Al1 Al3 109.47(4) -1_555 . -105_444 N
Al3 Al1 Al3 109.47(4) 107_433 . 111_433 N
Al3 Al1 Al3 109.47(8) 107_433 . -105_444 N
Al3 Al1 Al3 109.47(4) 111_433 . -105_444 N
Al2 Al2 Al2 60.000(24) 4_556 . 5_655 N
Al2 Al2 Al2 60.000(24) 4_556 . 6_565 N
Al2 Al2 Al2 179.9657 4_556 . -4_654 N
Al2 Al2 Al2 120.000(24) 4_556 . -5_555 N
Al2 Al2 Al2 120.000(24) 4_556 . -6_645 N
Al2 Al2 O1 88.4478(22) 4_556 . 4_556 N
Al2 Al2 O1 43.9132 4_556 . 5_655 N
Al2 Al2 O1 43.9132 4_556 . 6_565 N
Al2 Al2 O1 91.5521(22) 4_556 . -4_564 N
Al2 Al2 O1 136.0867 4_556 . -5_465 N
Al2 Al2 O1 136.0867 4_556 . -6_555 N
Al2 Al2 Al3 119.711(18) 4_556 . 7_555 N
Al2 Al2 Al3 96.19120(10) 4_556 . 8_555 N
Al2 Al2 Al3 119.711(18) 4_556 . 9_555 N
Al2 Al2 Al3 60.289(29) 4_556 . 10_555 N
Al2 Al2 Al3 96.19120(10) 4_556 . 11_555 N
Al2 Al2 Al3 60.289(29) 4_556 . 12_555 N
Al2 Al2 Al3 60.289(18) 4_556 . -7_555 N
Al2 Al2 Al3 83.80880(10) 4_556 . -8_555 N
Al2 Al2 Al3 60.289(18) 4_556 . -9_555 N
Al2 Al2 Al3 119.711(29) 4_556 . -10_555 N
Al2 Al2 Al3 83.8088 4_556 . -11_555 N
Al2 Al2 Al3 119.711(29) 4_556 . -12_555 N
Al2 Al2 Al2 60.00(5) 5_655 . 6_565 N
Al2 Al2 Al2 120.000(24) 5_655 . -4_654 N
Al2 Al2 Al2 179.9657 5_655 . -5_555 N
Al2 Al2 Al2 120.00(5) 5_655 . -6_645 N
Al2 Al2 O1 43.91(4) 5_655 . 4_556 N
Al2 Al2 O1 88.4478(11) 5_655 . 5_655 N
Al2 Al2 O1 43.91(4) 5_655 . 6_565 N
Al2 Al2 O1 136.09(4) 5_655 . -4_564 N
Al2 Al2 O1 91.5521(11) 5_655 . -5_465 N
Al2 Al2 O1 136.09(4) 5_655 . -6_555 N
Al2 Al2 Al3 60.29(4) 5_655 . 7_555 N
Al2 Al2 Al3 119.711(34) 5_655 . 8_555 N
Al2 Al2 Al3 96.19(8) 5_655 . 9_555 N
Al2 Al2 Al3 119.71(5) 5_655 . 10_555 N
Al2 Al2 Al3 60.289(14) 5_655 . 11_555 N
Al2 Al2 Al3 96.19(8) 5_655 . 12_555 N
Al2 Al2 Al3 119.71(4) 5_655 . -7_555 N
Al2 Al2 Al3 60.289(34) 5_655 . -8_555 N
Al2 Al2 Al3 83.81(8) 5_655 . -9_555 N
Al2 Al2 Al3 60.29(5) 5_655 . -10_555 N
Al2 Al2 Al3 119.711(14) 5_655 . -11_555 N
Al2 Al2 Al3 83.81(8) 5_655 . -12_555 N
Al2 Al2 Al2 120.000(24) 6_565 . -4_654 N
Al2 Al2 Al2 120.00(5) 6_565 . -5_555 N
Al2 Al2 Al2 179.9657 6_565 . -6_645 N
Al2 Al2 O1 43.91(4) 6_565 . 4_556 N
Al2 Al2 O1 43.91(4) 6_565 . 5_655 N
Al2 Al2 O1 88.4478(11) 6_565 . 6_565 N
Al2 Al2 O1 136.09(4) 6_565 . -4_564 N
Al2 Al2 O1 136.09(4) 6_565 . -5_465 N
Al2 Al2 O1 91.5521(11) 6_565 . -6_555 N
Al2 Al2 Al3 96.19(8) 6_565 . 7_555 N
Al2 Al2 Al3 60.289(14) 6_565 . 8_555 N
Al2 Al2 Al3 60.29(4) 6_565 . 9_555 N
Al2 Al2 Al3 96.19(8) 6_565 . 10_555 N
Al2 Al2 Al3 119.711(34) 6_565 . 11_555 N
Al2 Al2 Al3 119.71(5) 6_565 . 12_555 N
Al2 Al2 Al3 83.81(8) 6_565 . -7_555 N
Al2 Al2 Al3 119.711(14) 6_565 . -8_555 N
Al2 Al2 Al3 119.71(4) 6_565 . -9_555 N
Al2 Al2 Al3 83.81(8) 6_565 . -10_555 N
Al2 Al2 Al3 60.289(34) 6_565 . -11_555 N
Al2 Al2 Al3 60.29(5) 6_565 . -12_555 N
Al2 Al2 Al2 60.000(24) -4_654 . -5_555 N
Al2 Al2 Al2 60.000(24) -4_654 . -6_645 N
Al2 Al2 O1 91.5521(22) -4_564 . 4_556 N
Al2 Al2 O1 136.0867 -4_564 . 5_655 N
Al2 Al2 O1 136.0867 -4_564 . 6_565 N
Al2 Al2 O1 88.4478(22) -4_564 . -4_564 N
Al2 Al2 O1 43.9132 -4_564 . -5_465 N
Al2 Al2 O1 43.9132 -4_564 . -6_555 N
Al2 Al2 Al3 60.289(18) -4_554 . 7_555 N
Al2 Al2 Al3 83.80880(10) -4_554 . 8_555 N
Al2 Al2 Al3 60.289(18) -4_554 . 9_555 N
Al2 Al2 Al3 119.711(29) -4_554 . 10_555 N
Al2 Al2 Al3 83.8088 -4_554 . 11_555 N
Al2 Al2 Al3 119.711(29) -4_554 . 12_555 N
Al2 Al2 Al3 119.711(18) -4_554 . -7_555 N
Al2 Al2 Al3 96.19120(10) -4_554 . -8_555 N
Al2 Al2 Al3 119.711(18) -4_554 . -9_555 N
Al2 Al2 Al3 60.289(29) -4_554 . -10_555 N
Al2 Al2 Al3 96.19120(10) -4_554 . -11_555 N
Al2 Al2 Al3 60.289(29) -4_554 . -12_555 N
Al2 Al2 Al2 60.00(5) -5_555 . -6_645 N
Al2 Al2 O1 136.09(4) -5_465 . 4_556 N
Al2 Al2 O1 91.5521(11) -5_465 . 5_655 N
Al2 Al2 O1 136.09(4) -5_465 . 6_565 N
Al2 Al2 O1 43.91(4) -5_465 . -4_564 N
Al2 Al2 O1 88.4478(11) -5_465 . -5_465 N
Al2 Al2 O1 43.91(4) -5_465 . -6_555 N
Al2 Al2 Al3 119.71(4) -5_455 . 7_555 N
Al2 Al2 Al3 60.289(34) -5_455 . 8_555 N
Al2 Al2 Al3 83.81(8) -5_455 . 9_555 N
Al2 Al2 Al3 60.29(5) -5_455 . 10_555 N
Al2 Al2 Al3 119.711(14) -5_455 . 11_555 N
Al2 Al2 Al3 83.81(8) -5_455 . 12_555 N
Al2 Al2 Al3 60.29(4) -5_455 . -7_555 N
Al2 Al2 Al3 119.711(34) -5_455 . -8_555 N
Al2 Al2 Al3 96.19(8) -5_455 . -9_555 N
Al2 Al2 Al3 119.71(5) -5_455 . -10_555 N
Al2 Al2 Al3 60.289(14) -5_455 . -11_555 N
Al2 Al2 Al3 96.19(8) -5_455 . -12_555 N
Al2 Al2 O1 136.09(4) -6_555 . 4_556 N
Al2 Al2 O1 136.09(4) -6_555 . 5_655 N
Al2 Al2 O1 91.5521(11) -6_555 . 6_565 N
Al2 Al2 O1 43.91(4) -6_555 . -4_564 N
Al2 Al2 O1 43.91(4) -6_555 . -5_465 N
Al2 Al2 O1 88.4478(11) -6_555 . -6_555 N
Al2 Al2 Al3 83.81(8) -6_545 . 7_555 N
Al2 Al2 Al3 119.711(14) -6_545 . 8_555 N
Al2 Al2 Al3 119.71(4) -6_545 . 9_555 N
Al2 Al2 Al3 83.81(8) -6_545 . 10_555 N
Al2 Al2 Al3 60.289(34) -6_545 . 11_555 N
Al2 Al2 Al3 60.29(5) -6_545 . 12_555 N
Al2 Al2 Al3 96.19(8) -6_545 . -7_555 N
Al2 Al2 Al3 60.289(14) -6_545 . -8_555 N
Al2 Al2 Al3 60.29(4) -6_545 . -9_555 N
Al2 Al2 Al3 96.19(8) -6_545 . -10_555 N
Al2 Al2 Al3 119.711(34) -6_545 . -11_555 N
Al2 Al2 Al3 119.71(5) -6_545 . -12_555 N
O1 Al2 O1 87.7844 4_556 . 5_655 N
O1 Al2 O1 87.7844 4_556 . 6_565 N
O1 Al2 O1 180.0 4_556 . -4_564 N
O1 Al2 O1 92.2156 4_556 . -5_465 N
O1 Al2 O1 92.2156 4_556 . -6_555 N
O1 Al2 Al3 52.34(4) 4_556 . 7_555 N
O1 Al2 Al3 85.796(7) 4_556 . 8_555 N
O1 Al2 Al3 52.34(4) 4_556 . 9_555 N
O1 Al2 Al3 139.77(4) 4_556 . 10_555 N
O1 Al2 Al3 85.796(7) 4_556 . 11_555 N
O1 Al2 Al3 139.77(4) 4_556 . 12_555 N
O1 Al2 Al3 127.66(4) 4_556 . -7_555 N
O1 Al2 Al3 94.204(7) 4_556 . -8_555 N
O1 Al2 Al3 127.66(4) 4_556 . -9_555 N
O1 Al2 Al3 40.23(4) 4_556 . -10_555 N
O1 Al2 Al3 94.204(7) 4_556 . -11_555 N
O1 Al2 Al3 40.23(4) 4_556 . -12_555 N
O1 Al2 O1 87.78440(10) 5_655 . 6_565 N
O1 Al2 O1 92.2156 5_655 . -4_564 N
O1 Al2 O1 180.0 5_655 . -5_465 N
O1 Al2 O1 92.21560(10) 5_655 . -6_555 N
O1 Al2 Al3 139.77(4) 5_655 . 7_555 N
O1 Al2 Al3 52.33830(10) 5_655 . 8_555 N
O1 Al2 Al3 85.7959(4) 5_655 . 9_555 N
O1 Al2 Al3 52.34(4) 5_655 . 10_555 N
O1 Al2 Al3 139.7702(10) 5_655 . 11_555 N
O1 Al2 Al3 85.796(6) 5_655 . 12_555 N
O1 Al2 Al3 40.23(4) 5_655 . -7_555 N
O1 Al2 Al3 127.66170(10) 5_655 . -8_555 N
O1 Al2 Al3 94.2041(4) 5_655 . -9_555 N
O1 Al2 Al3 127.66(4) 5_655 . -10_555 N
O1 Al2 Al3 40.2298(10) 5_655 . -11_555 N
O1 Al2 Al3 94.204(6) 5_655 . -12_555 N
O1 Al2 O1 92.2156 6_565 . -4_564 N
O1 Al2 O1 92.21560(10) 6_565 . -5_465 N
O1 Al2 O1 180.0 6_565 . -6_555 N
O1 Al2 Al3 85.7959(4) 6_565 . 7_555 N
O1 Al2 Al3 139.7702(10) 6_565 . 8_555 N
O1 Al2 Al3 139.77(4) 6_565 . 9_555 N
O1 Al2 Al3 85.796(6) 6_565 . 10_555 N
O1 Al2 Al3 52.33830(10) 6_565 . 11_555 N
O1 Al2 Al3 52.34(4) 6_565 . 12_555 N
O1 Al2 Al3 94.2041(4) 6_565 . -7_555 N
O1 Al2 Al3 40.2298(10) 6_565 . -8_555 N
O1 Al2 Al3 40.23(4) 6_565 . -9_555 N
O1 Al2 Al3 94.204(6) 6_565 . -10_555 N
O1 Al2 Al3 127.66170(10) 6_565 . -11_555 N
O1 Al2 Al3 127.66(4) 6_565 . -12_555 N
O1 Al2 O1 87.7844 -4_564 . -5_465 N
O1 Al2 O1 87.7844 -4_564 . -6_555 N
O1 Al2 Al3 127.66(4) -4_554 . 7_555 N
O1 Al2 Al3 94.204(7) -4_554 . 8_555 N
O1 Al2 Al3 127.66(4) -4_554 . 9_555 N
O1 Al2 Al3 40.23(4) -4_554 . 10_555 N
O1 Al2 Al3 94.204(7) -4_554 . 11_555 N
O1 Al2 Al3 40.23(4) -4_554 . 12_555 N
O1 Al2 Al3 52.34(4) -4_554 . -7_555 N
O1 Al2 Al3 85.796(7) -4_554 . -8_555 N
O1 Al2 Al3 52.34(4) -4_554 . -9_555 N
O1 Al2 Al3 139.77(4) -4_554 . -10_555 N
O1 Al2 Al3 85.796(7) -4_554 . -11_555 N
O1 Al2 Al3 139.77(4) -4_554 . -12_555 N
O1 Al2 O1 87.78440(10) -5_465 . -6_555 N
O1 Al2 Al3 40.23(4) -5_455 . 7_555 N
O1 Al2 Al3 127.66170(10) -5_455 . 8_555 N
O1 Al2 Al3 94.2041(4) -5_455 . 9_555 N
O1 Al2 Al3 127.66(4) -5_455 . 10_555 N
O1 Al2 Al3 40.2298(10) -5_455 . 11_555 N
O1 Al2 Al3 94.204(6) -5_455 . 12_555 N
O1 Al2 Al3 139.77(4) -5_455 . -7_555 N
O1 Al2 Al3 52.33830(10) -5_455 . -8_555 N
O1 Al2 Al3 85.7959(4) -5_455 . -9_555 N
O1 Al2 Al3 52.34(4) -5_455 . -10_555 N
O1 Al2 Al3 139.7702(10) -5_455 . -11_555 N
O1 Al2 Al3 85.796(6) -5_455 . -12_555 N
O1 Al2 Al3 94.2041(4) -6_545 . 7_555 N
O1 Al2 Al3 40.2298(10) -6_545 . 8_555 N
O1 Al2 Al3 40.23(4) -6_545 . 9_555 N
O1 Al2 Al3 94.204(6) -6_545 . 10_555 N
O1 Al2 Al3 127.66170(10) -6_545 . 11_555 N
O1 Al2 Al3 127.66(4) -6_545 . 12_555 N
O1 Al2 Al3 85.7959(4) -6_545 . -7_555 N
O1 Al2 Al3 139.7702(10) -6_545 . -8_555 N
O1 Al2 Al3 139.77(4) -6_545 . -9_555 N
O1 Al2 Al3 85.796(6) -6_545 . -10_555 N
O1 Al2 Al3 52.33830(10) -6_545 . -11_555 N
O1 Al2 Al3 52.34(4) -6_545 . -12_555 N
Al3 Al2 Al3 119.808(28) 7_555 . 8_555 N
Al3 Al2 Al3 74.24(5) 7_555 . 9_555 N
Al3 Al2 Al3 164.820(4) 7_555 . 10_555 N
Al3 Al2 Al3 45.632(21) 7_555 . 11_555 N
Al3 Al2 Al3 119.81(5) 7_555 . 12_555 N
Al3 Al2 Al3 180.0 7_555 . -7_555 N
Al3 Al2 Al3 60.192(28) 7_555 . -8_555 N
Al3 Al2 Al3 105.76(5) 7_555 . -9_555 N
Al3 Al2 Al3 15.180(4) 7_555 . -10_555 N
Al3 Al2 Al3 134.368(21) 7_555 . -11_555 N
Al3 Al2 Al3 60.19(5) 7_555 . -12_555 N
Al3 Al2 Al3 45.632(21) 8_555 . 9_555 N
Al3 Al2 Al3 74.237(24) 8_555 . 10_555 N
Al3 Al2 Al3 164.820(7) 8_555 . 11_555 N
Al3 Al2 Al3 119.808(18) 8_555 . 12_555 N
Al3 Al2 Al3 60.192(28) 8_555 . -7_555 N
Al3 Al2 Al3 180.0 8_555 . -8_555 N
Al3 Al2 Al3 134.368(21) 8_555 . -9_555 N
Al3 Al2 Al3 105.763(24) 8_555 . -10_555 N
Al3 Al2 Al3 15.180(7) 8_555 . -11_555 N
Al3 Al2 Al3 60.192(18) 8_555 . -12_555 N
Al3 Al2 Al3 119.81(5) 9_555 . 10_555 N
Al3 Al2 Al3 119.808(28) 9_555 . 11_555 N
Al3 Al2 Al3 164.820(4) 9_555 . 12_555 N
Al3 Al2 Al3 105.76(5) 9_555 . -7_555 N
Al3 Al2 Al3 134.368(21) 9_555 . -8_555 N
Al3 Al2 Al3 180.0 9_555 . -9_555 N
Al3 Al2 Al3 60.19(5) 9_555 . -10_555 N
Al3 Al2 Al3 60.192(28) 9_555 . -11_555 N
Al3 Al2 Al3 15.180(4) 9_555 . -12_555 N
Al3 Al2 Al3 119.808(18) 10_555 . 11_555 N
Al3 Al2 Al3 45.63(4) 10_555 . 12_555 N
Al3 Al2 Al3 15.180(4) 10_555 . -7_555 N
Al3 Al2 Al3 105.763(24) 10_555 . -8_555 N
Al3 Al2 Al3 60.19(5) 10_555 . -9_555 N
Al3 Al2 Al3 180.0 10_555 . -10_555 N
Al3 Al2 Al3 60.192(18) 10_555 . -11_555 N
Al3 Al2 Al3 134.37(4) 10_555 . -12_555 N
Al3 Al2 Al3 74.237(24) 11_555 . 12_555 N
Al3 Al2 Al3 134.368(21) 11_555 . -7_555 N
Al3 Al2 Al3 15.180(7) 11_555 . -8_555 N
Al3 Al2 Al3 60.192(28) 11_555 . -9_555 N
Al3 Al2 Al3 60.192(18) 11_555 . -10_555 N
Al3 Al2 Al3 180.0 11_555 . -11_555 N
Al3 Al2 Al3 105.763(24) 11_555 . -12_555 N
Al3 Al2 Al3 60.19(5) 12_555 . -7_555 N
Al3 Al2 Al3 60.192(18) 12_555 . -8_555 N
Al3 Al2 Al3 15.180(4) 12_555 . -9_555 N
Al3 Al2 Al3 134.37(4) 12_555 . -10_555 N
Al3 Al2 Al3 105.763(24) 12_555 . -11_555 N
Al3 Al2 Al3 180.0 12_555 . -12_555 N
Al3 Al2 Al3 119.808(28) -7_555 . -8_555 N
Al3 Al2 Al3 74.24(5) -7_555 . -9_555 N
Al3 Al2 Al3 164.820(4) -7_555 . -10_555 N
Al3 Al2 Al3 45.632(21) -7_555 . -11_555 N
Al3 Al2 Al3 119.81(5) -7_555 . -12_555 N
Al3 Al2 Al3 45.632(21) -8_555 . -9_555 N
Al3 Al2 Al3 74.237(24) -8_555 . -10_555 N
Al3 Al2 Al3 164.820(7) -8_555 . -11_555 N
Al3 Al2 Al3 119.808(18) -8_555 . -12_555 N
Al3 Al2 Al3 119.81(5) -9_555 . -10_555 N
Al3 Al2 Al3 119.808(28) -9_555 . -11_555 N
Al3 Al2 Al3 164.820(4) -9_555 . -12_555 N
Al3 Al2 Al3 119.808(18) -10_555 . -11_555 N
Al3 Al2 Al3 45.63(4) -10_555 . -12_555 N
Al3 Al2 Al3 74.237(24) -11_555 . -12_555 N
Al1 O1 Al2 123.71(4) 1_555 . -4_654 N
Al1 O1 Al2 123.712(21) 1_555 . -5_555 N
Al1 O1 Al2 123.712(21) 1_555 . -6_645 N
Al1 O1 Al3 61.18(5) 1_555 . 4_555 N
Al1 O1 Al3 61.176(24) 1_555 . 5_555 N
Al1 O1 Al3 61.176(24) 1_555 . 6_555 N
Al1 O1 Al3 43.519(12) 1_555 . 107_433 N
Al1 O1 Al3 43.519(23) 1_555 . 111_433 N
Al1 O1 Al3 43.519(12) 1_555 . -105_444 N
Al2 O1 Al2 92.1735 -4_654 . -5_555 N
Al2 O1 Al2 92.1735 -4_654 . -6_645 N
Al2 O1 Al3 175.112(7) -4_554 . 4_555 N
Al2 O1 Al3 84.445(5) -4_554 . 5_555 N
Al2 O1 Al3 84.445(5) -4_554 . 6_555 N
Al2 O1 Al3 96.665(13) -4_554 . 107_433 N
Al2 O1 Al3 167.232(18) -4_554 . 111_433 N
Al2 O1 Al3 96.665(13) -4_554 . -105_444 N
Al2 O1 Al2 92.17350(10) -5_555 . -6_645 N
Al2 O1 Al3 84.445(5) -5_455 . 4_555 N
Al2 O1 Al3 175.1119(35) -5_455 . 5_555 N
Al2 O1 Al3 84.44530(30) -5_455 . 6_555 N
Al2 O1 Al3 96.6653(6) -5_455 . 107_433 N
Al2 O1 Al3 96.665(12) -5_455 . 111_433 N
Al2 O1 Al3 167.232(9) -5_455 . -105_444 N
Al2 O1 Al3 84.445(5) -6_545 . 4_555 N
Al2 O1 Al3 84.44530(30) -6_545 . 5_555 N
Al2 O1 Al3 175.1119(35) -6_545 . 6_555 N
Al2 O1 Al3 167.232(9) -6_545 . 107_433 N
Al2 O1 Al3 96.665(12) -6_545 . 111_433 N
Al2 O1 Al3 96.6653(6) -6_545 . -105_444 N
Al3 O1 Al3 98.7041(6) 4_555 . 5_555 N
Al3 O1 Al3 98.7041(6) 4_555 . 6_555 N
Al3 O1 Al3 87.251(19) 4_555 . 107_433 N
Al3 O1 Al3 17.656(25) 4_555 . 111_433 N
Al3 O1 Al3 87.251(19) 4_555 . -105_444 N
Al3 O1 Al3 98.7041(12) 5_555 . 6_555 N
Al3 O1 Al3 87.2506(19) 5_555 . 107_433 N
Al3 O1 Al3 87.251(17) 5_555 . 111_433 N
Al3 O1 Al3 17.656(13) 5_555 . -105_444 N
Al3 O1 Al3 17.656(13) 6_555 . 107_433 N
Al3 O1 Al3 87.251(17) 6_555 . 111_433 N
Al3 O1 Al3 87.2506(19) 6_555 . -105_444 N
Al3 O1 Al3 73.2171(12) 107_433 . 111_433 N
Al3 O1 Al3 73.2170(23) 107_433 . -105_444 N
Al3 O1 Al3 73.2170(12) 111_433 . -105_444 N
Al1 Al3 Al1 180.0 1_555 . -1_555 N
Al1 Al3 Al2 97.59(7) 1_555 . 7_545 N
Al1 Al3 Al2 97.590(4) 1_555 . 8_554 N
Al1 Al3 Al2 97.59(7) 1_555 . 9_455 N
Al1 Al3 Al2 97.59(6) 1_555 . 10_545 N
Al1 Al3 Al2 97.590(4) 1_555 . 11_554 N
Al1 Al3 Al2 97.59(6) 1_555 . 12_455 N
Al1 Al3 O1 131.704(15) 1_555 . 105_544 N
Al1 Al3 O1 65.952(27) 1_555 . 107_443 N
Al1 Al3 O1 65.95(5) 1_555 . 111_443 N
Al1 Al3 O1 65.952(27) 1_555 . -105_454 N
Al1 Al3 O1 131.704(15) 1_555 . -107_454 N
Al1 Al3 O1 131.704(30) 1_555 . -111_454 N
Al1 Al3 Al3 44.01(5) 1_555 . 4_555 N
Al1 Al3 Al3 44.012(26) 1_555 . 5_555 N
Al1 Al3 Al3 44.012(26) 1_555 . 6_555 N
Al1 Al3 Al3 180.0 1_555 . -1_555 N
Al1 Al3 Al3 153.483(13) 1_555 . 105_544 N
Al1 Al3 Al3 35.264(20) 1_555 . 107_433 N
Al1 Al3 Al3 35.26(4) 1_555 . 111_433 N
Al1 Al3 Al3 35.264(20) 1_555 . -105_444 N
Al1 Al3 Al3 153.483(13) 1_555 . -107_444 N
Al1 Al3 Al3 153.483(26) 1_555 . -111_444 N
Al1 Al3 Al2 82.41(7) -1_555 . 7_545 N
Al1 Al3 Al2 82.410(4) -1_555 . 8_554 N
Al1 Al3 Al2 82.41(7) -1_555 . 9_455 N
Al1 Al3 Al2 82.41(6) -1_555 . 10_545 N
Al1 Al3 Al2 82.410(4) -1_555 . 11_554 N
Al1 Al3 Al2 82.41(6) -1_555 . 12_455 N
Al1 Al3 O1 48.296(15) -1_555 . 105_544 N
Al1 Al3 O1 114.048(27) -1_555 . 107_443 N
Al1 Al3 O1 114.05(5) -1_555 . 111_443 N
Al1 Al3 O1 114.048(27) -1_555 . -105_454 N
Al1 Al3 O1 48.296(15) -1_555 . -107_454 N
Al1 Al3 O1 48.296(30) -1_555 . -111_454 N
Al1 Al3 Al3 135.99(5) -1_555 . 4_555 N
Al1 Al3 Al3 135.988(26) -1_555 . 5_555 N
Al1 Al3 Al3 135.988(26) -1_555 . 6_555 N
Al1 Al3 Al3 0.0198 -1_555 . -1_555 N
Al1 Al3 Al3 26.517(13) -1_555 . 105_544 N
Al1 Al3 Al3 144.736(20) -1_555 . 107_433 N
Al1 Al3 Al3 144.74(4) -1_555 . 111_433 N
Al1 Al3 Al3 144.736(20) -1_555 . -105_444 N
Al1 Al3 Al3 26.517(13) -1_555 . -107_444 N
Al1 Al3 Al3 26.517(26) -1_555 . -111_444 N
Al2 Al3 Al2 118.283(9) 7_545 . 8_554 N
Al2 Al3 Al2 59.42(4) 7_545 . 9_455 N
Al2 Al3 Al2 164.820(4) 7_545 . 10_545 N
Al2 Al3 Al2 59.421(29) 7_545 . 11_554 N
Al2 Al3 Al2 118.28(5) 7_545 . 12_455 N
Al2 Al3 O1 43.22(5) 7_545 . 105_544 N
Al2 Al3 O1 93.085(12) 7_545 . 107_443 N
Al2 Al3 O1 43.105(29) 7_545 . 111_443 N
Al2 Al3 O1 146.904(26) 7_545 . -105_454 N
Al2 Al3 O1 84.959(11) 7_545 . -107_454 N
Al2 Al3 O1 123.57(5) 7_545 . -111_454 N
Al2 Al3 Al3 133.744(11) 7_545 . 4_555 N
Al2 Al3 Al3 59.90(4) 7_545 . 5_555 N
Al2 Al3 Al3 95.45(8) 7_545 . 6_555 N
Al2 Al3 Al3 82.41(7) 7_545 . -1_555 N
Al2 Al3 Al3 105.37(5) 7_545 . 105_544 N
Al2 Al3 Al3 96.19(8) 7_545 . 107_433 N
Al2 Al3 Al3 127.118(24) 7_545 . 111_433 N
Al2 Al3 Al3 67.18(5) 7_545 . -105_444 N
Al2 Al3 Al3 83.21(8) 7_545 . -107_444 N
Al2 Al3 Al3 59.90(4) 7_545 . -111_444 N
Al2 Al3 Al2 59.421(29) 8_554 . 9_455 N
Al2 Al3 Al2 59.421(18) 8_554 . 10_545 N
Al2 Al3 Al2 164.820(7) 8_554 . 11_554 N
Al2 Al3 Al2 118.28(4) 8_554 . 12_455 N
Al2 Al3 O1 123.5747(19) 8_554 . 105_544 N
Al2 Al3 O1 146.904(6) 8_554 . 107_443 N
Al2 Al3 O1 93.085(8) 8_554 . 111_443 N
Al2 Al3 O1 43.1049(4) 8_554 . -105_454 N
Al2 Al3 O1 43.2164(4) 8_554 . -107_454 N
Al2 Al3 O1 84.959(5) 8_554 . -111_454 N
Al2 Al3 Al3 95.4510(22) 8_554 . 4_555 N
Al2 Al3 Al3 133.744(27) 8_554 . 5_555 N
Al2 Al3 Al3 59.904(34) 8_554 . 6_555 N
Al2 Al3 Al3 82.410(4) 8_554 . -1_555 N
Al2 Al3 Al3 59.904(14) 8_554 . 105_544 N
Al2 Al3 Al3 67.184(27) 8_554 . 107_433 N
Al2 Al3 Al3 96.19120(10) 8_554 . 111_433 N
Al2 Al3 Al3 127.118(21) 8_554 . -105_444 N
Al2 Al3 Al3 105.371(20) 8_554 . -107_444 N
Al2 Al3 Al3 83.2124(16) 8_554 . -111_444 N
Al2 Al3 Al2 118.28(5) 9_455 . 10_545 N
Al2 Al3 Al2 118.283(9) 9_455 . 11_554 N
Al2 Al3 Al2 164.820(4) 9_455 . 12_455 N
Al2 Al3 O1 84.959(11) 9_455 . 105_544 N
Al2 Al3 O1 146.904(26) 9_455 . 107_443 N
Al2 Al3 O1 43.105(29) 9_455 . 111_443 N
Al2 Al3 O1 93.085(12) 9_455 . -105_454 N
Al2 Al3 O1 43.22(5) 9_455 . -107_454 N
Al2 Al3 O1 123.57(5) 9_455 . -111_454 N
Al2 Al3 Al3 133.744(11) 9_455 . 4_555 N
Al2 Al3 Al3 95.45(8) 9_455 . 5_555 N
Al2 Al3 Al3 59.90(4) 9_455 . 6_555 N
Al2 Al3 Al3 82.41(7) 9_455 . -1_555 N
Al2 Al3 Al3 83.21(8) 9_455 . 105_544 N
Al2 Al3 Al3 67.18(5) 9_455 . 107_433 N
Al2 Al3 Al3 127.118(24) 9_455 . 111_433 N
Al2 Al3 Al3 96.19(8) 9_455 . -105_444 N
Al2 Al3 Al3 105.37(5) 9_455 . -107_444 N
Al2 Al3 Al3 59.90(4) 9_455 . -111_444 N
Al2 Al3 Al2 118.28(4) 10_545 . 11_554 N
Al2 Al3 Al2 59.42(6) 10_545 . 12_455 N
Al2 Al3 O1 123.57(5) 10_545 . 105_544 N
Al2 Al3 O1 93.085(21) 10_545 . 107_443 N
Al2 Al3 O1 146.904(32) 10_545 . 111_443 N
Al2 Al3 O1 43.105(29) 10_545 . -105_454 N
Al2 Al3 O1 84.959(6) 10_545 . -107_454 N
Al2 Al3 O1 43.22(5) 10_545 . -111_454 N
Al2 Al3 Al3 59.904(7) 10_545 . 4_555 N
Al2 Al3 Al3 133.74(4) 10_545 . 5_555 N
Al2 Al3 Al3 95.45(8) 10_545 . 6_555 N
Al2 Al3 Al3 82.41(6) 10_545 . -1_555 N
Al2 Al3 Al3 59.90(5) 10_545 . 105_544 N
Al2 Al3 Al3 96.19(8) 10_545 . 107_433 N
Al2 Al3 Al3 67.184(21) 10_545 . 111_433 N
Al2 Al3 Al3 127.12(4) 10_545 . -105_444 N
Al2 Al3 Al3 83.21(8) 10_545 . -107_444 N
Al2 Al3 Al3 105.371(34) 10_545 . -111_444 N
Al2 Al3 Al2 59.421(18) 11_554 . 12_455 N
Al2 Al3 O1 43.2164(4) 11_554 . 105_544 N
Al2 Al3 O1 43.1049(4) 11_554 . 107_443 N
Al2 Al3 O1 93.085(8) 11_554 . 111_443 N
Al2 Al3 O1 146.904(6) 11_554 . -105_454 N
Al2 Al3 O1 123.5747(19) 11_554 . -107_454 N
Al2 Al3 O1 84.959(5) 11_554 . -111_454 N
Al2 Al3 Al3 95.4510(22) 11_554 . 4_555 N
Al2 Al3 Al3 59.904(34) 11_554 . 5_555 N
Al2 Al3 Al3 133.744(27) 11_554 . 6_555 N
Al2 Al3 Al3 82.410(4) 11_554 . -1_555 N
Al2 Al3 Al3 105.371(20) 11_554 . 105_544 N
Al2 Al3 Al3 127.118(21) 11_554 . 107_433 N
Al2 Al3 Al3 96.19120(10) 11_554 . 111_433 N
Al2 Al3 Al3 67.184(27) 11_554 . -105_444 N
Al2 Al3 Al3 59.904(14) 11_554 . -107_444 N
Al2 Al3 Al3 83.2124(16) 11_554 . -111_444 N
Al2 Al3 O1 84.959(6) 12_455 . 105_544 N
Al2 Al3 O1 43.105(29) 12_455 . 107_443 N
Al2 Al3 O1 146.904(32) 12_455 . 111_443 N
Al2 Al3 O1 93.085(21) 12_455 . -105_454 N
Al2 Al3 O1 123.57(5) 12_455 . -107_454 N
Al2 Al3 O1 43.22(5) 12_455 . -111_454 N
Al2 Al3 Al3 59.904(7) 12_455 . 4_555 N
Al2 Al3 Al3 95.45(8) 12_455 . 5_555 N
Al2 Al3 Al3 133.74(4) 12_455 . 6_555 N
Al2 Al3 Al3 82.41(6) 12_455 . -1_555 N
Al2 Al3 Al3 83.21(8) 12_455 . 105_544 N
Al2 Al3 Al3 127.12(4) 12_455 . 107_433 N
Al2 Al3 Al3 67.184(21) 12_455 . 111_433 N
Al2 Al3 Al3 96.19(8) 12_455 . -105_444 N
Al2 Al3 Al3 59.90(5) 12_455 . -107_444 N
Al2 Al3 Al3 105.371(34) 12_455 . -111_444 N
O1 Al3 O1 85.9983(17) 105_544 . 107_443 N
O1 Al3 O1 85.998(19) 105_544 . 111_443 N
O1 Al3 O1 162.344(13) 105_544 . -105_454 N
O1 Al3 O1 80.5659(9) 105_544 . -107_454 N
O1 Al3 O1 80.5659(4) 105_544 . -111_454 N
O1 Al3 Al3 137.548(6) 105_544 . 4_555 N
O1 Al3 Al3 87.693(11) 105_544 . 5_555 N
O1 Al3 Al3 137.548(31) 105_544 . 6_555 N
O1 Al3 Al3 48.296(15) 105_544 . -1_555 N
O1 Al3 Al3 74.8126(16) 105_544 . 105_544 N
O1 Al3 Al3 139.352(34) 105_544 . 107_433 N
O1 Al3 Al3 139.3521(6) 105_544 . 111_433 N
O1 Al3 Al3 96.440(5) 105_544 . -105_444 N
O1 Al3 Al3 40.362(34) 105_544 . -107_444 N
O1 Al3 Al3 40.36240(20) 105_544 . -111_444 N
O1 Al3 O1 104.5314(20) 107_443 . 111_443 N
O1 Al3 O1 104.531(4) 107_443 . -105_454 N
O1 Al3 O1 162.344(13) 107_443 . -107_454 N
O1 Al3 O1 85.998(17) 107_443 . -111_454 N
O1 Al3 Al3 52.3870(17) 107_433 . 4_555 N
O1 Al3 Al3 52.39(5) 107_433 . 5_555 N
O1 Al3 Al3 109.9636(17) 107_433 . 6_555 N
O1 Al3 Al3 114.048(27) 107_433 . -1_555 N
O1 Al3 Al3 124.65(5) 107_433 . 105_544 N
O1 Al3 Al3 101.216(8) 107_433 . 107_433 N
O1 Al3 Al3 53.3915(12) 107_433 . 111_433 N
O1 Al3 Al3 53.39(5) 107_433 . -105_444 N
O1 Al3 Al3 87.531(14) 107_433 . -107_444 N
O1 Al3 Al3 124.645(7) 107_433 . -111_444 N
O1 Al3 O1 104.5314(20) 111_443 . -105_454 N
O1 Al3 O1 85.998(19) 111_443 . -107_454 N
O1 Al3 O1 162.344(25) 111_443 . -111_454 N
O1 Al3 Al3 109.9636(33) 111_433 . 4_555 N
O1 Al3 Al3 52.39(5) 111_433 . 5_555 N
O1 Al3 Al3 52.39(5) 111_433 . 6_555 N
O1 Al3 Al3 114.05(5) 111_433 . -1_555 N
O1 Al3 Al3 124.65(5) 111_433 . 105_544 N
O1 Al3 Al3 53.39(5) 111_433 . 107_433 N
O1 Al3 Al3 101.216(16) 111_433 . 111_433 N
O1 Al3 Al3 53.39(5) 111_433 . -105_444 N
O1 Al3 Al3 124.65(5) 111_433 . -107_444 N
O1 Al3 Al3 87.531(28) 111_433 . -111_444 N
O1 Al3 O1 85.9983(17) -105_454 . -107_454 N
O1 Al3 O1 85.998(17) -105_454 . -111_454 N
O1 Al3 Al3 52.3870(17) -105_444 . 4_555 N
O1 Al3 Al3 109.9636(17) -105_444 . 5_555 N
O1 Al3 Al3 52.39(5) -105_444 . 6_555 N
O1 Al3 Al3 114.048(27) -105_444 . -1_555 N
O1 Al3 Al3 87.531(14) -105_444 . 105_544 N
O1 Al3 Al3 53.39(5) -105_444 . 107_433 N
O1 Al3 Al3 53.3915(12) -105_444 . 111_433 N
O1 Al3 Al3 101.216(8) -105_444 . -105_444 N
O1 Al3 Al3 124.65(5) -105_444 . -107_444 N
O1 Al3 Al3 124.645(7) -105_444 . -111_444 N
O1 Al3 O1 80.5659(4) -107_454 . -111_454 N
O1 Al3 Al3 137.548(6) -107_444 . 4_555 N
O1 Al3 Al3 137.548(31) -107_444 . 5_555 N
O1 Al3 Al3 87.693(11) -107_444 . 6_555 N
O1 Al3 Al3 48.296(15) -107_444 . -1_555 N
O1 Al3 Al3 40.362(34) -107_444 . 105_544 N
O1 Al3 Al3 96.440(5) -107_444 . 107_433 N
O1 Al3 Al3 139.3521(6) -107_444 . 111_433 N
O1 Al3 Al3 139.352(34) -107_444 . -105_444 N
O1 Al3 Al3 74.8126(16) -107_444 . -107_444 N
O1 Al3 Al3 40.36240(20) -107_444 . -111_444 N
O1 Al3 Al3 87.693(22) -111_444 . 4_555 N
O1 Al3 Al3 137.55(4) -111_444 . 5_555 N
O1 Al3 Al3 137.55(4) -111_444 . 6_555 N
O1 Al3 Al3 48.296(30) -111_444 . -1_555 N
O1 Al3 Al3 40.362(34) -111_444 . 105_544 N
O1 Al3 Al3 139.35(4) -111_444 . 107_433 N
O1 Al3 Al3 96.440(9) -111_444 . 111_433 N
O1 Al3 Al3 139.35(4) -111_444 . -105_444 N
O1 Al3 Al3 40.362(34) -111_444 . -107_444 N
O1 Al3 Al3 74.8126(32) -111_444 . -111_444 N
Al3 Al3 Al3 73.986(30) 4_555 . 5_555 N
Al3 Al3 Al3 73.986(30) 4_555 . 6_555 N
Al3 Al3 Al3 135.99(5) 4_555 . -1_555 N
Al3 Al3 Al3 119.24(4) 4_555 . 105_544 N
Al3 Al3 Al3 67.25(4) 4_555 . 107_433 N
Al3 Al3 Al3 8.747(12) 4_555 . 111_433 N
Al3 Al3 Al3 67.25(4) 4_555 . -105_444 N
Al3 Al3 Al3 119.24(4) 4_555 . -107_444 N
Al3 Al3 Al3 162.505(25) 4_555 . -111_444 N
Al3 Al3 Al3 73.99(6) 5_555 . 6_555 N
Al3 Al3 Al3 135.988(26) 5_555 . -1_555 N
Al3 Al3 Al3 162.505(12) 5_555 . 105_544 N
Al3 Al3 Al3 67.25(5) 5_555 . 107_433 N
Al3 Al3 Al3 67.254(17) 5_555 . 111_433 N
Al3 Al3 Al3 8.747(6) 5_555 . -105_444 N
Al3 Al3 Al3 119.24(5) 5_555 . -107_444 N
Al3 Al3 Al3 119.2379(35) 5_555 . -111_444 N
Al3 Al3 Al3 135.988(26) 6_555 . -1_555 N
Al3 Al3 Al3 119.24(5) 6_555 . 105_544 N
Al3 Al3 Al3 8.747(6) 6_555 . 107_433 N
Al3 Al3 Al3 67.254(17) 6_555 . 111_433 N
Al3 Al3 Al3 67.25(5) 6_555 . -105_444 N
Al3 Al3 Al3 162.505(12) 6_555 . -107_444 N
Al3 Al3 Al3 119.2378(35) 6_555 . -111_444 N
Al3 Al3 Al3 26.517(13) -1_555 . 105_544 N
Al3 Al3 Al3 144.736(20) -1_555 . 107_433 N
Al3 Al3 Al3 144.74(4) -1_555 . 111_433 N
Al3 Al3 Al3 144.736(20) -1_555 . -105_444 N
Al3 Al3 Al3 26.517(13) -1_555 . -107_444 N
Al3 Al3 Al3 26.517(26) -1_555 . -111_444 N
Al3 Al3 Al3 126.99(4) 105_544 . 107_433 N
Al3 Al3 Al3 126.993(30) 105_544 . 111_433 N
Al3 Al3 Al3 171.253(6) 105_544 . -105_444 N
Al3 Al3 Al3 45.492(34) 105_544 . -107_444 N
Al3 Al3 Al3 45.492(17) 105_544 . -111_444 N
Al3 Al3 Al3 60.000(24) 107_433 . 111_433 N
Al3 Al3 Al3 60.00(5) 107_433 . -105_444 N
Al3 Al3 Al3 171.253(6) 107_433 . -107_444 N
Al3 Al3 Al3 126.993(10) 107_433 . -111_444 N
Al3 Al3 Al3 60.000(24) 111_433 . -105_444 N
Al3 Al3 Al3 126.993(30) 111_433 . -107_444 N
Al3 Al3 Al3 171.253(12) 111_433 . -111_444 N
Al3 Al3 Al3 126.99(4) -105_444 . -107_444 N
Al3 Al3 Al3 126.993(10) -105_444 . -111_444 N
Al3 Al3 Al3 45.492(17) -107_444 . -111_444 N
# Powder diffraction data for histogram 1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION
_exptl_special_details
; ?
;
# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;
# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
_pd_instr_location
; ?
;
_pd_calibration_special_details # description of the method used
# to calibrate the instrument
; ?
;
_diffrn_ambient_temperature ?
_diffrn_source ?
_diffrn_source_target ?
_diffrn_source_type ?
_diffrn_measurement_device_type ?
_diffrn_detector ?
_diffrn_detector_type ? # make or model of detector
_pd_meas_scan_method ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details
; ?
;
# The following two items identify the program(s) used (if appropriate).
_computing_data_collection ?
_computing_data_reduction ?
# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction ?
# The following item is used for angular dispersive measurements only.
_diffrn_radiation_monochromator ?
# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.
_pd_instr_dist_src/mono ?
_pd_instr_dist_mono/spec ?
_pd_instr_dist_src/spec ?
_pd_instr_dist_spec/anal ?
_pd_instr_dist_anal/detc ?
_pd_instr_dist_spec/detc ?
# 10. Specimen size and mounting information
# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.
_pd_spec_size_axial ? # perpendicular to
# equatorial plane
_pd_spec_size_equat ? # parallel to
# scattering vector
# in transmission
_pd_spec_size_thick ? # parallel to
# scattering vector
# in reflection
_pd_spec_mounting # This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'
loop_ _atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Al+3 23.52 0.000 0.000
4.17448 1.93816 3.38760 4.14553 1.20296 0.22875 0.52814 8.28524 0.70679
International_Tables_Vol_C
O-2 32.0 0.047 0.032
3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789
International_Tables_Vol_C
_diffrn_radiation_probe x-ray
_diffrn_radiation_polarisn_ratio 0.7
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540562 1.000 K\a~1~ 1
1.544390 0.500 K\a~2~ 2
_pd_proc_ls_prof_R_factor 0.2627
_pd_proc_ls_prof_wR_factor 0.3368
_pd_proc_ls_prof_wR_expected 0.0564
_refine_ls_R_Fsqd_factor 0.80858
_pd_proc_ls_background_function
; GSAS Background function number 1 with 14 terms.
Shifted Chebyshev function of 1st kind
1: 313.514 2: -308.949 3: 229.274 4: -160.941
5: 137.878 6: -104.216 7: 83.1534 8: -65.5681
9: 50.3012 10: -32.4316 11: 20.6786 12: -10.2937
13: 8.33155 14: -9.18832
;
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_absorpt_correction_T_min 1.00000
_exptl_absorpt_correction_T_max 1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min 1.00000
_gsas_exptl_extinct_corr_T_max 1.00000
_pd_proc_ls_profile_function
;
CW Profile function number 2 with 18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
#1(GU) = 20.405 #2(GV) = -14.696 #3(GW) = 13.637
#4(LX) = 10.000 #5(LY) = 4.954 #6(trns) = 0.000
#7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000
#10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00
#13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000
#16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0050 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_peak_cutoff 0.00500
_pd_proc_info_datetime 2011-04-27T11:53:11
_pd_calc_method "Rietveld Refinement"
#---- raw/calc data loop -----
_pd_meas_2theta_range_min 2.0
_pd_meas_2theta_range_max 130.0
_pd_meas_2theta_range_inc 0.02
_pd_proc_2theta_range_min 2.0
_pd_proc_2theta_range_max 130.0
_pd_proc_2theta_range_inc 0.02
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
7288.0 . . .
6887.0 . . .
6460.0 . . .
6141.0 . . .
5832.0 . . .
5507.0 . . .
5291.0 . . .
4835.0 . . .
4632.0 . . .
4647.0 . . .
4395.0 . . .
4301.0 . . .
4141.0 . . .
4118.0 . . .
3945.0 . . .
3854.0 . . .
3715.0 . . .
3741.0 . . .
3636.0 . . .
3578.0 . . .
3631.0 . . .
3454.0 . . .
3531.0 . . .
3487.0 . . .
3187.0 . . .
3334.0 . . .
3264.0 . . .
3258.0 . . .
3154.0 . . .
3201.0 . . .
3156.0 . . .
3014.0 . . .
3021.0 . . .
3011.0 . . .
2992.0 . . .
2972.0 . . .
2932.0 . . .
2847.0 . . .
2857.0 . . .
2743.0 . . .
2744.0 . . .
2745.0 . . .
2801.0 . . .
2673.0 . . .
2728.0 . . .
2634.0 . . .
2631.0 . . .
2611.0 . . .
2582.0 . . .
2609.0 . . .
2590.0 . . .
2531.0 . . .
2534.0 . . .
2513.0 . . .
2559.0 . . .
2436.0 . . .
2494.0 . . .
2390.0 . . .
2325.0 . . .
2342.0 . . .
2406.0 . . .
2287.0 . . .
2317.0 . . .
2420.0 . . .
2218.0 . . .
2303.0 . . .
2283.0 . . .
2235.0 . . .
2298.0 . . .
2248.0 . . .
2222.0 . . .
2174.0 . . .
2240.0 . . .
2253.0 . . .
2111.0 . . .
2164.0 . . .
2122.0 . . .
2097.0 . . .
2137.0 . . .
2130.0 . . .
2213.0 . . .
2071.0 . . .
2122.0 . . .
2066.0 . . .
2108.0 . . .
2063.0 . . .
1993.0 . . .
2048.0 . . .
2037.0 . . .
1995.0 . . .
1996.0 . . .
2063.0 . . .
1982.0 . . .
1976.0 . . .
1967.0 . . .
2082.0 . . .
1997.0 . . .
2006.0 . . .
1968.0 . . .
1907.0 . . .
1909.0 . . .
1936.0 . . .
1886.0 . . .
1897.0 . . .
1929.0 . . .
1956.0 . . .
1913.0 . . .
1911.0 . . .
1933.0 . . .
1911.0 . . .
1917.0 . . .
1902.0 . . .
1925.0 . . .
1854.0 . . .
1860.0 . . .
1739.0 . . .
1901.0 . . .
1813.0 . . .
1842.0 . . .
1844.0 . . .
1842.0 . . .
1782.0 . . .
1805.0 . . .
1865.0 . . .
1802.0 . . .
1730.0 . . .
1741.0 . . .
1735.0 . . .
1768.0 . . .
1738.0 . . .
1746.0 . . .
1759.0 . . .
1699.0 . . .
1684.0 . . .
1691.0 . . .
1749.0 . . .
1691.0 . . .
1610.0 . . .
1657.0 . . .
1661.0 . . .
1642.0 . . .
1644.0 . . .
1541.0 . . .
1646.0 . . .
1602.0 . . .
1637.0 . . .
1594.0 . . .
1551.0 . . .
1592.0 . . .
1561.0 . . .
1545.0 . . .
1528.0 0.000654 1534.71899 1534.71899
1497.0 0.000668 1526.54968 1526.54968
1560.0 0.000641 1518.43335 1518.43335
1494.0 0.000669 1510.37024 1510.37024
1442.0 0.000693 1502.35986 1502.35986
1603.0 0.000624 1494.40186 1494.40186
1538.0 0.000650 1486.49548 1486.49548
1505.0 0.000664 1478.64124 1478.64124
1570.0 0.000637 1470.83789 1470.83789
1537.0 0.000651 1463.08606 1463.08606
1527.0 0.000655 1455.38489 1455.38489
1531.0 0.000653 1447.73425 1447.73425
1469.0 0.000681 1440.13367 1440.13367
1520.0 0.000658 1432.58264 1432.58264
1495.0 0.000669 1425.08191 1425.08191
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171.0 0.00585 150.49461 150.64983
157.0 0.00637 150.58955 150.73679
165.0 0.00606 150.68355 150.82358
165.0 0.00606 150.77661 150.91010
175.0 0.00571 150.86871 150.99622
145.0 0.00690 150.95990 151.08192
155.0 0.00645 151.05011 151.16708
174.0 0.00575 151.13925 151.25159
166.0 0.00602 151.22739 151.33537
152.0 0.00658 151.31445 151.41843
153.0 0.00654 151.40042 151.48444
154.0 0.00649 151.48523 151.56596
164.0 0.00610 151.56897 151.64662
185.0 0.00541 151.65154 151.72630
172.0 0.00581 151.73279 151.80484
176.0 0.00568 151.81290 151.88242
156.0 0.00641 151.89180 151.95891
163.0 0.00613 151.96935 152.03418
163.0 0.00613 152.04559 152.10826
173.0 0.00578 152.12050 152.18112
156.0 0.00641 152.19411 152.25281
147.0 0.00680 152.26624 152.32310
146.0 0.00685 152.33698 152.39209
175.0 0.00571 152.40625 152.45970
176.0 0.00568 152.47408 152.52597
165.0 0.00606 152.54034 152.59071
155.0 0.00645 152.60509 152.65402
166.0 0.00602 152.66827 152.71585
180.0 0.00556 152.72980 152.77606
155.0 0.00645 152.78976 152.83476
168.0 0.00595 152.84799 152.89178
191.0 0.00524 152.90459 152.94724
155.0 0.00645 152.95940 153.00096
164.0 0.00610 153.01247 153.05296
176.0 0.00568 153.06374 153.10320
155.0 0.00645 153.11317 153.15169
179.0 0.00559 153.16077 153.19833
164.0 0.00610 153.20645 153.24312
178.0 0.00562 153.25020 153.27777
160.0 0.00625 153.29198 153.31883
158.0 0.00633 153.33176 153.35793
163.0 0.00613 153.36952 153.39503
179.0 0.00559 153.40523 153.43011
159.0 0.00629 153.43877 153.46304
174.0 0.00575 153.47021 153.49390
166.0 0.00602 153.49945 153.52257
154.0 0.00649 153.52650 153.54909
170.0 0.00588 153.55128 153.57333
161.0 0.00621 153.57381 153.59535
158.0 0.00633 153.59395 153.61501
157.0 0.00637 153.61177 153.63235
178.0 0.00562 153.62720 153.64732
161.0 0.00621 153.64015 153.65984
160.0 0.00625 153.65065 153.66991
159.0 0.00629 153.65857 153.67741
186.0 0.00538 153.66400 153.68245
178.0 0.00562 153.66682 153.68489
166.0 0.00602 153.66698 153.68466
181.0 0.00552 153.66447 153.68179
169.0 0.00592 153.65923 153.67621
165.0 0.00606 153.65120 153.66783
173.0 0.00578 153.64044 153.65674
192.0 0.00521 153.62677 153.64275
155.0 0.00645 153.61023 153.62590
180.0 0.00556 153.59076 153.60612
196.0 0.00510 153.56830 153.58337
201.0 0.00498 153.54283 153.55762
156.0 0.00641 153.51428 153.52879
182.0 0.00549 153.48265 153.49689
168.0 0.00595 153.44781 153.46179
199.0 0.00503 153.40985 153.42358
157.0 0.00637 153.36864 153.38213
176.0 0.00568 153.32410 153.33733
211.0 0.00474 153.27620 153.28920
182.0 0.00549 153.22491 153.23770
160.0 0.00625 153.17026 153.18282
177.0 0.00565 153.11209 153.12444
187.0 0.00535 153.05037 153.06250
170.0 0.00588 152.98511 152.99052
170.0 0.00588 152.91621 152.92152
186.0 0.00538 152.84364 152.84885
181.0 0.00552 152.76729 152.77287
168.0 0.00595 152.68729 152.69278
144.0 0.00694 152.60335 152.60876
190.0 0.00526 152.51556 152.52089
180.0 0.00556 152.42386 152.42911
178.0 0.00562 152.32822 152.33339
177.0 0.00565 152.22850 152.23358
174.0 0.00575 152.12468 152.12970
163.0 0.00613 152.01677 152.02171
174.0 0.00575 151.90463 151.90952
183.0 0.00546 151.78819 151.79300
176.0 0.00568 151.66751 151.67227
185.0 0.00541 151.54256 151.54724
190.0 . . .
_pd_meas_number_of_points 6401
_pd_proc_number_of_points 6401
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_pd_refln_wavelength_id
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
1 1 1 1 o 3099.997 302.209 0.00 4.55356 11.95
1 1 1 2 o 3188.728 302.209 0.00 4.55356 6.11
2 2 0 1 o 18502.525 2116.270 180.00 2.78848 39.07
2 2 0 2 o 21028.271 2116.270 180.00 2.78848 22.07
3 1 1 1 o 21160.791 4022.268 180.00 2.37802 64.27
3 1 1 2 o 21622.174 4022.268 180.00 2.37802 32.66
2 2 2 1 o 35775.96 448.889 180.00 2.27678 32.66
2 2 2 2 o 43734.20 448.889 180.00 2.27678 19.87
4 0 0 1 o 150437.16 56391.16 0.00 1.97175 77.05
4 0 0 2 o 166726.03 56391.16 0.00 1.97175 42.42
3 3 1 1 o 2614.532 1.168 0.00 1.80940 4.41
3 3 1 2 o 2917.490 1.168 0.00 1.80940 2.45
4 2 2 1 o 6124.524 711.922 0.00 1.60993 8.13
4 2 2 2 o 8447.918 711.922 0.00 1.60993 5.57
3 3 3 1 o 4650.303 738.818 0.00 1.51785 1.83
5 1 1 1 o 19691.021 3180.769 0.00 1.51785 23.20
3 3 3 2 o 5321.025 738.818 0.00 1.51785 1.04
5 1 1 2 o 22522.844 3180.769 0.00 1.51785 13.19
4 4 0 1 o 200822.27 41627.34 0.00 1.39424 100.00
4 4 0 2 o 208537.55 41627.34 0.00 1.39424 51.65
5 3 1 1 o 4029.980 330.402 180.00 1.33315 7.33
5 3 1 2 o 2719.053 330.402 180.00 1.33315 2.47
4 4 2 1 o 1683.131 95.440 180.00 1.31450 1.49
4 4 2 2 o 2901.862 95.440 180.00 1.31450 1.28
6 2 0 1 o 6898.547 211.486 0.00 1.24704 5.56
6 2 0 2 o 9769.689 211.486 0.00 1.24704 3.92
5 3 3 1 o 6658.957 2126.878 180.00 1.20276 5.16
5 3 3 2 o 5893.733 2126.878 180.00 1.20276 2.28
6 2 2 1 o 2721.074 148.345 0.00 1.18901 2.06
6 2 2 2 o 6151.090 148.345 0.00 1.18901 2.30
4 4 4 1 o 62850.80 11213.878 0.00 1.13839 14.82
4 4 4 2 o 73150.27 11213.878 0.00 1.13839 8.59
5 5 1 1 o 6476.502 99.367 0.00 1.10440 4.38
7 1 1 1 o 6272.369 92.513 180.00 1.10440 4.25
5 5 1 2 o 8412.253 99.367 0.00 1.10440 2.84
7 1 1 2 o 8148.240 92.513 180.00 1.10440 2.75
6 4 2 1 o 3036.891 523.283 180.00 1.05394 3.98
6 4 2 2 o 3981.528 523.283 180.00 1.05394 2.60
7 3 1 1 o 2289.031 596.843 180.00 1.02680 2.98
5 5 3 1 o 5309.710 1397.061 180.00 1.02680 3.45
7 3 1 2 o 2999.449 596.843 180.00 1.02680 1.94
5 5 3 2 o 6952.709 1397.061 180.00 1.02680 2.25
8 0 0 1 o 87671.76 11364.859 0.00 0.98587 13.95
8 0 0 2 o 98359.25 11364.859 0.00 0.98587 7.82
7 3 3 1 o 5145.333 46.937 180.00 0.96355 3.26
7 3 3 2 o 5639.980 46.937 180.00 0.96355 1.79
6 4 4 1 o 3235.296 9.113 180.00 0.95644 2.06
6 4 4 2 o 7851.761 9.113 180.00 0.95644 2.50
6 6 0 1 o 11300.962 723.417 180.00 0.92949 3.69
8 2 2 1 o 3218.861 205.819 180.00 0.92949 2.10
6 6 0 2 o 11631.690 723.417 180.00 0.92949 1.90
8 2 2 2 o 3313.305 205.819 180.00 0.92949 1.08
7 5 1 1 o 3923.658 1019.639 180.00 0.91071 5.35
5 5 5 1 o 2487.877 652.167 0.00 0.91071 0.56
7 5 1 2 o 4745.458 1019.639 180.00 0.91071 3.23
5 5 5 2 o 3007.357 652.167 0.00 0.91071 0.34
6 6 2 1 o 2556.050 49.183 0.00 0.90470 1.73
6 6 2 2 o 5186.802 49.183 0.00 0.90470 1.76
8 4 0 1 o 20998.857 3387.544 0.00 0.88179 15.06
8 4 0 2 o 23895.400 3387.544 0.00 0.88179 8.61
7 5 3 1 o 1343.614 64.745 180.00 0.86571 2.02
9 1 1 1 o 2607.042 129.084 0.00 0.86571 1.95
9 1 1 2 o 2327.789 129.084 0.00 0.86571 0.88
7 5 3 2 o 1199.491 64.745 180.00 0.86571 0.91
8 4 2 1 o 1827.275 49.397 180.00 0.86054 2.79
8 4 2 2 o 3621.074 49.397 180.00 0.86054 2.79
_reflns_number_total 66
_reflns_limit_h_min 1
_reflns_limit_h_max 9
_reflns_limit_k_min 0
_reflns_limit_k_max 6
_reflns_limit_l_min 0
_reflns_limit_l_max 5
_reflns_d_resolution_high 0.861
_reflns_d_resolution_low 4.554
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Page skeleton and JavaScript generated by export to web function using Jmol 12.1.16 2010-10-12 07:49 on Apr 30, 2011.