data_[Ni8Se12]
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 [C2/m]
_cell_length_a [6.2176]
_cell_length_b [10.6350]
_cell_length_c [6.2867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni2Se3]
_chemical_formula_sum '[Ni8 Se12]'
_cell_volume [381.6538]
_cell_formula_units_Z [4]
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  0.0000  0.3421  0.0000  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  2  0.0000  0.5000  0.5000  1.0
  Se  Se3  8  0.2415  0.3434  0.7906  1.0
  Se  Se4  4  0.2223  0.5000  0.2632  1.0
]