data_[Y4Cr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7009]
_cell_length_b [5.9531]
_cell_length_c [8.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YCrS3]
_chemical_formula_sum '[Y4 Cr4 S12]'
_cell_volume [391.6758]
_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  0.3530  0.2384  0.8262  1.0
  Cr  Cr1  4  0.0904  0.7464  0.4243  1.0
  S  S2  4  0.0843  0.5600  0.1736  1.0
  S  S3  4  0.1851  0.0847  0.0585  1.0
  S  S4  4  0.4068  0.7082  0.8894  1.0
]