data_[Co2Ni4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0110]
_cell_length_b [3.6277]
_cell_length_c [6.1691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Co(NiSe2)2]
_chemical_formula_sum '[Co2 Ni4 Se8]'
_cell_volume [232.8899]
_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
[
  Co  Co0  2  0.2407  0.5000  0.7211  1.0
  Ni  Ni1  2  0.0020  0.0000  0.9969  1.0
  Ni  Ni2  2  0.2592  0.0000  0.2780  1.0
  Se  Se3  2  0.1228  0.0000  0.4653  1.0
  Se  Se4  2  0.1356  0.5000  0.9736  1.0
  Se  Se5  2  0.3637  0.0000  0.0200  1.0
  Se  Se6  2  0.3759  0.5000  0.5451  1.0
]