data_[Ca12In8Bi16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9007]
_cell_length_b [11.6348]
_cell_length_c [7.1414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(InBi2)2]
_chemical_formula_sum '[Ca12 In8 Bi16]'
_cell_volume [1233.7776]
_cell_formula_units_Z [4]
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  0.1319  0.1203  0.4570  1.0
  Ca  Ca1  4  0.0000  0.4026  0.7500  1.0
  In  In2  8  0.2054  0.3677  0.0670  1.0
  Bi  Bi3  8  0.0910  0.1580  0.9345  1.0
  Bi  Bi4  8  0.1477  0.3994  0.4473  1.0
]