data_[Cu1P1Pb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3999]
_cell_length_b [3.3999]
_cell_length_c [7.9741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CuPPb2]
_chemical_formula_sum '[Cu1 P1 Pb2]'
_cell_volume [92.1757]
_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
[
  Cu  Cu0  1  0.0000  0.0000  0.5934  1
  P  P1  1  0.5000  0.5000  0.6574  1
  Pb  Pb2  1  0.0000  0.0000  0.9502  1
  Pb  Pb3  1  0.5000  0.5000  0.2990  1
]