data_[Ho4Cu8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.8952]
_cell_length_b [3.9875]
_cell_length_c [5.6208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HoCu2S3]
_chemical_formula_sum '[Ho4 Cu8 S12]'
_cell_volume [455.3440]
_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  0.1430  0.5000  0.8961  1.0
  Cu  Cu1  4  0.0539  0.0000  0.2195  1.0
  Cu  Cu2  4  0.2140  0.5000  0.4053  1.0
  S  S3  4  0.0573  0.0000  0.8084  1.0
  S  S4  4  0.1034  0.5000  0.3652  1.0
  S  S5  4  0.2302  0.0000  0.1918  1.0
]