data_[Ni6Se6]
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 [P4bm]
_cell_length_a [6.5538]
_cell_length_b [6.5538]
_cell_length_c [18.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [NiSe]
_chemical_formula_sum '[Ni6 Se6]'
_cell_volume [783.0834]
_cell_formula_units_Z [6]
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  0.1326  0.6326  0.4874  1
  Ni  Ni1  2  0.0000  0.0000  0.5231  1
  Se  Se2  4  0.1721  0.3279  0.5598  1
  Se  Se3  2  0.0000  0.5000  0.3825  1
]