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 [C2/m]
_cell_length_a [14.9906]
_cell_length_b [3.6028]
_cell_length_c [6.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiAuSe2]
_chemical_formula_sum '[Ni4 Au4 Se8]'
_cell_volume [335.4998]
_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  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni1  2  0.0000  0.5000  0.0000  1.0
  Au  Au2  4  0.2494  0.0000  0.3086  1.0
  Se  Se3  4  0.0819  0.0000  0.2010  1.0
  Se  Se4  4  0.0851  0.5000  0.6935  1.0
]