data_[Ho4Se2I2]
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 [Pmn2_1]
_cell_length_a [3.9890]
_cell_length_b [9.0702]
_cell_length_c [7.1233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ho2SeI]
_chemical_formula_sum '[Ho4 Se2 I2]'
_cell_volume [257.7316]
_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  2  0.0000  0.0840  0.9960  1
  Ho  Ho1  2  0.0000  0.6652  0.1934  1
  Se  Se2  2  0.0000  0.4076  0.9448  1
  I  I3  2  0.0000  0.7976  0.7975  1
]