data_LAP2D2O5_publ


# 8. Phase information from GSAS

_pd_phase_name                         La2Pd2O5
_cell_length_a                         6.703
_cell_length_b                         6.703
_cell_length_c                         5.63
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           252.95709
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P 42/m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,+x,+z+1/2 
       3 -x,-y,+z 
       4 +y,-x,+z+1/2 
      -1 -x,-y,-z 
      -2 +y,-x,-z+1/2 
      -3 +x,+y,-z 
      -4 -y,+x,-z+1/2 

# 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
La
La      0.2648       0.108        0.0          1.0        Uiso   0.025         4
Pd
Pd      0.3099       0.5951       0.0          1.0        Uiso   0.025         4
O 
O1      0.198        0.402        0.255        1.0        Uiso   0.025         8
O 
O2      0.0          0.0          0.25         1.0        Uiso   0.025         2

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   La  4.0        
                   Pd  4.0        
                   O  10.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "La2 O5 Pd2"
_chemical_formula_weight               570.61
_cell_formula_units_Z                  2


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