data_[Ca24Bi8Sb8]
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 [C2/c]
_cell_length_a [12.3063]
_cell_length_b [12.5422]
_cell_length_c [8.7958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3BiSb]
_chemical_formula_sum '[Ca24 Bi8 Sb8]'
_cell_volume [1357.1876]
_cell_formula_units_Z [8]
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  0.0478  0.1360  0.5569  1.0
  Ca  Ca1  8  0.1173  0.4376  0.4160  1.0
  Ca  Ca2  8  0.2385  0.1800  0.1836  1.0
  Bi  Bi3  8  0.1952  0.0554  0.8606  1.0
  Sb  Sb4  4  0.0000  0.2501  0.2500  1.0
  Sb  Sb5  4  0.0000  0.3620  0.7500  1.0
]