data_[Cu1P2Pb1Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.6117]
_cell_length_b [6.6117]
_cell_length_c [18.5162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CuP2PbSe6]
_chemical_formula_sum '[Cu1 P2 Pb1 Se6]'
_cell_volume [700.9903]
_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  0.3333  0.6667  0.5000  1
  P  P1  2  0.6667  0.3333  0.5616  1
  Pb  Pb2  1  0.0000  0.0000  0.5000  1
  Se  Se3  6  0.0162  0.3946  0.5949  1
]