data_[Ho3S1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.5907]
_cell_length_b [8.5907]
_cell_length_c [7.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ho3SI7]
_chemical_formula_sum '[Ho3 S1 I7]'
_cell_volume [492.7706]
_cell_formula_units_Z [1]
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  0.0203  0.5102  0.2298  1.0
  S  S1  1  0.3333  0.6667  0.3895  1.0
  I  I2  3  0.1671  0.3341  0.9897  1.0
  I  I3  3  0.3380  0.1690  0.4473  1.0
  I  I4  1  0.6667  0.3333  0.9946  1.0
]