data_[Ni2Au2Se4]
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 [6.2673]
_cell_length_b [3.6034]
_cell_length_c [7.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiAuSe2]
_chemical_formula_sum '[Ni2 Au2 Se4]'
_cell_volume [166.3288]
_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  0.2481  0.2500  0.0049  1.0
  Au  Au1  2  0.1927  0.7500  0.5040  1.0
  Se  Se2  2  0.1355  0.7500  0.1706  1.0
  Se  Se3  2  0.3569  0.7500  0.8374  1.0
]