data_[Ba4Te2S8]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2958]
_cell_length_b [6.7190]
_cell_length_c [9.1566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2TeS4]
_chemical_formula_sum '[Ba4 Te2 S8]'
_cell_volume [423.8289]
_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  2  0.2314  0.7500  0.4326  1.0
  Ba  Ba1  2  0.4014  0.2500  0.0820  1.0
  Te  Te2  2  0.0381  0.7500  0.8384  1.0
  S  S3  4  0.1851  0.0127  0.7440  1.0
  S  S4  2  0.3040  0.2500  0.3991  1.0
  S  S5  2  0.3100  0.7500  0.1088  1.0
]