data_[Ba2Te2S4]
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 [Cm]
_cell_length_a [7.9363]
_cell_length_b [7.9606]
_cell_length_c [4.9542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaTeS2]
_chemical_formula_sum '[Ba2 Te2 S4]'
_cell_volume [272.1710]
_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  0.3042  0.5000  0.9594  1.0
  Te  Te1  2  0.4146  0.0000  0.1954  1.0
  S  S2  4  0.1492  0.2698  0.3290  1.0
]