data_[Ho3Th3S6]
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 [R3m]
_cell_length_a [3.8406]
_cell_length_b [3.8406]
_cell_length_c [21.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HoThS2]
_chemical_formula_sum '[Ho3 Th3 S6]'
_cell_volume [270.7191]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6703  1
  Th  Th1  3  0.0000  0.0000  0.4963  1
  S  S2  3  0.0000  0.0000  0.0771  1
  S  S3  3  0.0000  0.0000  0.2563  1
]