data_[Y4Te4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [5.2737]
_cell_length_b [7.2266]
_cell_length_c [14.1720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YTeS3]
_chemical_formula_sum '[Y4 Te4 S12]'
_cell_volume [508.4927]
_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
[
  Y  Y0  4  0.3578  0.0735  0.7543  1.0
  Te  Te1  4  0.2691  0.6215  0.9497  1.0
  S  S2  4  0.1380  0.0771  0.2479  1.0
  S  S3  4  0.2236  0.7267  0.1059  1.0
  S  S4  4  0.4134  0.1977  0.1014  1.0
]