data_[Ho4Ti4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8847]
_cell_length_b [3.6500]
_cell_length_c [12.9475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoTiS3]
_chemical_formula_sum '[Ho4 Ti4 S12]'
_cell_volume [372.6180]
_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
[
  Ho  Ho0  4  0.0767  0.7500  0.6727  1.0
  Ti  Ti1  4  0.1506  0.2500  0.9556  1.0
  S  S2  4  0.0183  0.2500  0.1186  1.0
  S  S3  4  0.1555  0.2500  0.5160  1.0
  S  S4  4  0.1957  0.7500  0.2883  1.0
]