data_[Ho8Se8I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2744]
_cell_length_b [8.3722]
_cell_length_c [16.7674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ho4Se4I3]
_chemical_formula_sum '[Ho8 Se8 I6]'
_cell_volume [600.0388]
_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  0.2857  0.5000  1
  Ho  Ho1  4  0.0000  0.5000  0.2286  1
  Se  Se2  8  0.0000  0.2038  0.3320  1
  I  I3  4  0.0000  0.0000  0.0981  1
  I  I4  2  0.0000  0.5000  0.0000  1
]