data_[Ba12Bi2Se6I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4084]
_cell_length_b [14.5484]
_cell_length_c [8.5557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6BiSe3I2]
_chemical_formula_sum '[Ba12 Bi2 Se6 I4]'
_cell_volume [989.0551]
_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  0.2477  0.3395  0.7243  1
  Ba  Ba1  4  0.2288  0.0000  0.7252  1
  Bi  Bi2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.1696  0.5000  1
  Se  Se4  2  0.0000  0.5000  0.5000  1
  I  I5  4  0.0000  0.3337  0.0000  1
]