data_[Ca16Bi10Pb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.7473]
_cell_length_b [9.7473]
_cell_length_c [9.6502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ca8Bi5Pb]
_chemical_formula_sum '[Ca16 Bi10 Pb2]'
_cell_volume [916.8535]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  8  0.0748  0.3186  0.5591  1
  Ca  Ca1  8  0.0754  0.1683  0.2026  1
  Bi  Bi2  8  0.1313  0.2485  0.8826  1
  Bi  Bi3  2  0.0000  0.0000  0.5000  1
  Pb  Pb4  2  0.0000  0.5000  0.2500  1
]