data_[Ni8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [9.8460]
_cell_length_b [9.8460]
_cell_length_c [3.7023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [NiSe]
_chemical_formula_sum '[Ni8 Se8]'
_cell_volume [358.9142]
_cell_formula_units_Z [8]
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
[
  Ni  Ni0  4  0.1223  0.4503  0.0000  1.0
  Ni  Ni1  4  0.2003  0.6163  0.5000  1.0
  Se  Se2  4  0.0741  0.6838  0.0000  1.0
  Se  Se3  4  0.2431  0.3832  0.5000  1.0
]