data_[Co2Ni1Ir1Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.9742]
_cell_length_b [7.4553]
_cell_length_c [5.9281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Co2NiIrSe8]
_chemical_formula_sum '[Co2 Ni1 Ir1 Se8]'
_cell_volume [219.8368]
_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
[
  Co  Co0  2  0.5000  0.2484  0.5000  1.0
  Ni  Ni1  1  0.0000  0.5000  0.0000  1.0
  Ir  Ir2  1  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.2902  0.2543  0.1346  1.0
  Se  Se4  2  0.2220  0.5000  0.6254  1.0
  Se  Se5  2  0.2233  0.0000  0.6200  1.0
]