data_[Ni2Au2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.8792]
_cell_length_b [7.7510]
_cell_length_c [8.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiAuSe4]
_chemical_formula_sum '[Ni2 Au2 Se8]'
_cell_volume [246.2063]
_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  2  0.0451  0.2500  0.3316  1.0
  Au  Au1  2  0.5000  0.0000  0.0000  1.0
  Se  Se2  4  0.4414  0.5360  0.6860  1.0
  Se  Se3  2  0.0486  0.2500  0.6155  1.0
  Se  Se4  2  0.0902  0.2500  0.0469  1.0
]