data_GAMMA_publ # 8. Phase information from GSAS _pd_phase_name gamma _cell_length_a 5.587 _cell_length_b 8.413 _cell_length_c 8.068 _cell_angle_alpha 90.0 _cell_angle_beta 90.59 _cell_angle_gamma 90.0 _cell_volume 379.20355 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M "P 21/m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z -1 -x,-y,-z -2 +x,-y+1/2,+z # 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 Al1_2e 0.377 0.75 0.126 1.0 Uiso 0.025 2 Al Al2_2e 0.868 0.25 0.498 1.0 Uiso 0.025 2 Al Al3_2e 0.875 0.75 0.125 1.0 Uiso 0.025 2 Al Al4_2e 0.615 0.75 0.745 1.0 Uiso 0.025 2 Al Al5_4f 0.367 0.075 0.612 1.0 Uiso 0.025 4 Al Al6_4f 0.116 0.579 0.862 1.0 Uiso 0.025 4 O- O1_2e 0.881 0.75 0.874 1.0 Uiso 0.025 2 O- O2_2e 0.614 0.25 0.64 1.0 Uiso 0.025 2 O- O3_2e 0.364 0.75 0.889 1.0 Uiso 0.025 2 O- O4_2e 0.132 0.25 0.627 1.0 Uiso 0.025 2 O- O5_4f 0.889 0.406 0.899 1.0 Uiso 0.025 4 O- O6_4f 0.605 0.917 0.614 1.0 Uiso 0.025 4 O- O7_4f 0.357 0.406 0.853 1.0 Uiso 0.025 4 O- O8_4f 0.138 0.916 0.637 1.0 Uiso 0.025 4 loop_ _atom_type_symbol _atom_type_number_in_cell O- 24.0 Al 16.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al2 O3" _chemical_formula_weight 101.96 _cell_formula_units_Z 8 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
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