data_[Ni6Se8]
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 [Pba2]
_cell_length_a [5.4900]
_cell_length_b [10.7227]
_cell_length_c [17.4312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Ni3Se4]
_chemical_formula_sum '[Ni6 Se8]'
_cell_volume [1026.1344]
_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
[
  Ni  Ni0  4  0.0255  0.7444  0.5033  1
  Ni  Ni1  2  0.0000  0.5000  0.5025  1
  Se  Se2  4  0.2063  0.1104  0.5675  1
  Se  Se3  4  0.2335  0.3682  0.4280  1
]