data_[Ba12Se4S6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3987]
_cell_length_b [4.6538]
_cell_length_c [9.4112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Se2S3I]
_chemical_formula_sum '[Ba12 Se4 S6 I2]'
_cell_volume [867.7048]
_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  4  0.0024  0.0000  0.7236  1
  Ba  Ba1  4  0.1662  0.5000  0.5862  1
  Ba  Ba2  4  0.1766  0.5000  0.0841  1
  Se  Se3  4  0.1650  0.0000  0.3301  1
  S  S4  4  0.1645  0.0000  0.8334  1
  S  S5  2  0.0000  0.5000  0.5000  1
  I  I6  2  0.0000  0.5000  0.0000  1
]