data_[Ni4Au4Se8]
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 [Pnma]
_cell_length_a [7.4505]
_cell_length_b [3.5298]
_cell_length_c [13.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiAuSe2]
_chemical_formula_sum '[Ni4 Au4 Se8]'
_cell_volume [355.6321]
_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  0.0413  0.2500  0.1009  1
  Au  Au1  4  0.0125  0.7500  0.4089  1
  Se  Se2  4  0.1549  0.2500  0.9308  1
  Se  Se3  4  0.2119  0.7500  0.1679  1
]