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 [Cm]
_cell_length_a [11.5760]
_cell_length_b [3.4420]
_cell_length_c [5.9165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiSe]
_chemical_formula_sum '[Ni6 Se6]'
_cell_volume [205.7511]
_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  2  0.2310  0.5000  0.4641  1.0
  Ni  Ni1  2  0.3741  0.0000  0.2787  1.0
  Ni  Ni2  2  0.3882  0.5000  0.9543  1.0
  Se  Se3  2  0.0584  0.0000  0.3818  1.0
  Se  Se4  2  0.2172  0.5000  0.0549  1.0
  Se  Se5  2  0.3978  0.0000  0.6996  1.0
]