data_[Ho4Th8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8929]
_cell_length_b [11.9004]
_cell_length_c [6.9703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HoTh2S3]
_chemical_formula_sum '[Ho4 Th8 S12]'
_cell_volume [540.2906]
_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  0.0000  0.3333  0.5000  1
  Th  Th1  4  0.0000  0.1628  0.0000  1
  Th  Th2  2  0.0000  0.0000  0.5000  1
  Th  Th3  2  0.0000  0.5000  0.0000  1
  S  S4  8  0.2489  0.3285  0.2604  1
  S  S5  4  0.2350  0.5000  0.7343  1
]