data_[Ho10Th2S12]
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 [6.7609]
_cell_length_b [11.7588]
_cell_length_c [6.7911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho5ThS6]
_chemical_formula_sum '[Ho10 Th2 S12]'
_cell_volume [508.3091]
_cell_formula_units_Z [2]
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  0.1648  0.5000  1
  Ho  Ho1  4  0.0000  0.3335  0.0000  1
  Ho  Ho2  2  0.0000  0.5000  0.5000  1
  Th  Th3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2441  0.3291  0.7444  1
  S  S5  4  0.2432  0.5000  0.2544  1
]