data_[Ba4Te12S24]
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 [Cmc2_1]
_cell_length_a [10.3113]
_cell_length_b [15.2500]
_cell_length_c [7.3431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba(TeS2)3]
_chemical_formula_sum '[Ba4 Te12 S24]'
_cell_volume [1154.6896]
_cell_formula_units_Z [4]
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  0.0000  0.2695  0.8707  1
  Te  Te1  8  0.1708  0.0711  0.5650  1
  Te  Te2  4  0.0000  0.4469  0.2801  1
  S  S3  8  0.1754  0.4391  0.7567  1
  S  S4  8  0.2078  0.3131  0.2053  1
  S  S5  4  0.0000  0.0610  0.8426  1
  S  S6  4  0.0000  0.1765  0.4380  1
]