data_[Ho3P1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.7202]
_cell_length_b [8.7202]
_cell_length_c [7.5299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ho3PI7]
_chemical_formula_sum '[Ho3 P1 I7]'
_cell_volume [495.8739]
_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  0.1611  0.3222  0.2298  1
  P  P1  1  0.0000  0.0000  0.3884  1
  I  I2  3  0.0071  0.5036  0.4522  1
  I  I3  3  0.3266  0.1633  0.9886  1
  I  I4  1  0.3333  0.6667  0.9849  1
]