data_[Ba10Ca2Bi8]
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 [Immm]
_cell_length_a [5.3550]
_cell_length_b [12.0441]
_cell_length_c [13.6128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba5CaBi4]
_chemical_formula_sum '[Ba10 Ca2 Bi8]'
_cell_volume [877.9657]
_cell_formula_units_Z [2]
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  0.0000  0.3138  0.3310  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Ca  Ca2  2  0.0000  0.0000  0.0000  1
  Bi  Bi3  4  0.0000  0.0000  0.2359  1
  Bi  Bi4  4  0.0000  0.2736  0.0000  1
]