data_[Ba8Ca4Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.5788]
_cell_length_b [14.2077]
_cell_length_c [7.3871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2CaBi2]
_chemical_formula_sum '[Ba8 Ca4 Bi8]'
_cell_volume [900.3885]
_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  8  0.1539  0.1440  0.0000  1.0
  Ca  Ca1  4  0.0000  0.5000  0.2500  1.0
  Bi  Bi2  8  0.2405  0.3878  0.0000  1.0
]