data_[Ba4In12Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6018]
_cell_length_b [5.6729]
_cell_length_c [9.6877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaIn3Bi2]
_chemical_formula_sum '[Ba4 In12 Bi8]'
_cell_volume [809.3627]
_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
[
  Ba  Ba0  4  0.1466  0.0000  0.1096  1.0
  In  In1  4  0.0372  0.0000  0.3733  1.0
  In  In2  4  0.1005  0.5000  0.6358  1.0
  In  In3  4  0.2285  0.5000  0.4387  1.0
  Bi  Bi4  4  0.0159  0.5000  0.1810  1.0
  Bi  Bi5  4  0.1929  0.0000  0.7905  1.0
]