data_[Ca12Bi8Sb2]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.4342]
_cell_length_b [6.4342]
_cell_length_c [17.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ca6Bi4Sb]
_chemical_formula_sum '[Ca12 Bi8 Sb2]'
_cell_volume [733.7401]
_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  0.2077  0.2077  0.3229  1
  Ca  Ca1  4  0.0000  0.5000  0.0000  1
  Bi  Bi2  8  0.1940  0.1940  0.1364  1
  Sb  Sb3  2  0.0000  0.0000  0.5000  1
]