data_[Y4Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0268]
_cell_length_b [9.5503]
_cell_length_c [6.3982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YScS3]
_chemical_formula_sum '[Y4 Sc4 S12]'
_cell_volume [429.3674]
_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  0.1011  0.2500  0.4589  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  S  S2  8  0.1847  0.5710  0.6763  1.0
  S  S3  4  0.0474  0.7500  0.1438  1.0
]