data_[Ca8In4Bi12]
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 [17.4110]
_cell_length_b [6.5526]
_cell_length_c [6.6564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2InBi3]
_chemical_formula_sum '[Ca8 In4 Bi12]'
_cell_volume [748.2927]
_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  0.1572  0.3594  0.5682  1.0
  In  In1  4  0.0000  0.0195  0.7500  1.0
  Bi  Bi2  8  0.1801  0.1341  0.0786  1.0
  Bi  Bi3  4  0.0000  0.4870  0.2500  1.0
]