data_[Ho12C4Se6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1039]
_cell_length_b [3.7962]
_cell_length_c [7.9334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho6C2Se3S]
_chemical_formula_sum '[Ho12 C4 Se6 S2]'
_cell_volume [496.9493]
_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  0.0206  0.0000  0.2548  1.0
  Ho  Ho1  4  0.1701  0.5000  0.1259  1.0
  Ho  Ho2  4  0.1782  0.5000  0.5577  1.0
  Se  Se3  4  0.1608  0.0000  0.8336  1.0
  C  C4  4  0.1682  0.0000  0.3336  1.0
  Se  Se5  2  0.0000  0.5000  0.5000  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]