data_[Bi2As1Pb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.5944]
_cell_length_b [8.5944]
_cell_length_c [4.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Bi2AsPb6]
_chemical_formula_sum '[Bi2 As1 Pb6]'
_cell_volume [292.1263]
_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
[
  Bi  Bi0  2  0.3333  0.6667  0.0000  1.0
  As  As1  1  0.0000  0.0000  0.5000  1.0
  Pb  Pb2  3  0.0000  0.2417  0.0000  1.0
  Pb  Pb3  3  0.0000  0.5987  0.5000  1.0
]