data_[Sb1Pb2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.4013]
_cell_length_b [4.4013]
_cell_length_c [6.5849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SbPb2Se]
_chemical_formula_sum '[Sb1 Pb2 Se1]'
_cell_volume [127.5580]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Sb  Sb0  1  0.0000  0.0000  0.3969  1.0
  Pb  Pb1  1  0.0000  0.0000  0.8821  1.0
  Pb  Pb2  1  0.5000  0.5000  0.3272  1.0
  Se  Se3  1  0.5000  0.5000  0.8939  1.0
]