data_[Ba12Te4S6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  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 [20.8584]
_cell_length_b [4.7315]
_cell_length_c [9.6261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Te2S3I]
_chemical_formula_sum '[Ba12 Te4 S6 I2]'
_cell_volume [919.0914]
_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  0.0065  0.0000  0.7243  1.0
  Ba  Ba1  4  0.1633  0.5000  0.5939  1.0
  Ba  Ba2  4  0.1766  0.5000  0.0723  1.0
  Te  Te3  4  0.1636  0.0000  0.3275  1.0
  S  S4  4  0.1653  0.0000  0.8339  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  I  I6  2  0.0000  0.5000  0.0000  1.0
]