data_[P2Ir2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.3683]
_cell_length_b [3.6488]
_cell_length_c [17.8585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PIrSe4]
_chemical_formula_sum '[P2 Ir2 Se8]'
_cell_volume [805.9505]
_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
[
  P  P0  2  0.3814  0.2500  0.0034  1
  Ir  Ir1  2  0.1339  0.7500  0.9984  1
  Se  Se2  2  0.0413  0.2500  0.0740  1
  Se  Se3  2  0.2168  0.2500  0.9262  1
  Se  Se4  2  0.2960  0.7500  0.0789  1
  Se  Se5  2  0.4597  0.7500  0.9200  1
]