data_[Ba4Te4S4]
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/c]
_cell_length_a [7.9833]
_cell_length_b [7.0032]
_cell_length_c [8.3300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTeS]
_chemical_formula_sum '[Ba4 Te4 S4]'
_cell_volume [465.7138]
_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  0.2658  0.0478  0.2048  1
  Te  Te1  4  0.1500  0.5548  0.1195  1
  S  S2  4  0.3517  0.0459  0.8350  1
]