data_[Ho12Tl4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6762]
_cell_length_b [13.3851]
_cell_length_c [6.6323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ho3TlS6]
_chemical_formula_sum '[Ho12 Tl4 S24]'
_cell_volume [947.7743]
_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  8  0.1870  0.0978  0.9832  1.0
  Ho  Ho1  4  0.0000  0.4064  0.8926  1.0
  Tl  Tl2  4  0.0000  0.2022  0.4997  1.0
  S  S3  8  0.1627  0.4679  0.1855  1.0
  S  S4  8  0.1754  0.2742  0.7219  1.0
  S  S5  4  0.0000  0.0297  0.6869  1.0
  S  S6  4  0.0000  0.2213  0.1250  1.0
]