data_[Ho2P2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7201]
_cell_length_b [6.9409]
_cell_length_c [8.0285]
_cell_angle_alpha [87.8968]
_cell_angle_beta [87.2491]
_cell_angle_gamma [82.4860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HoPSe4]
_chemical_formula_sum '[Ho2 P2 Se8]'
_cell_volume [370.6556]
_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  0.2038  0.7067  0.0555  1.0
  P  P1  2  0.3101  0.2575  0.8176  1.0
  Se  Se2  2  0.0837  0.5164  0.7602  1.0
  Se  Se3  2  0.1216  0.0169  0.7875  1.0
  Se  Se4  2  0.3856  0.2797  0.0850  1.0
  Se  Se5  2  0.4169  0.7650  0.3433  1.0
]