data_[Y4Hf4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1253]
_cell_length_b [9.3385]
_cell_length_c [6.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YHfS3]
_chemical_formula_sum '[Y4 Hf4 S12]'
_cell_volume [421.5951]
_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  0.1074  0.2500  0.0524  1.0
  Hf  Hf1  4  0.0000  0.0000  0.5000  1.0
  S  S2  8  0.1865  0.5672  0.8277  1.0
  S  S3  4  0.0500  0.7500  0.3450  1.0
]