data_[Cu3Au3Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.6792]
_cell_length_b [20.3272]
_cell_length_c [5.6373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CuAuSe]
_chemical_formula_sum '[Cu3 Au3 Se3]'
_cell_volume [530.5922]
_cell_formula_units_Z [3]
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
[
  Cu  Cu0  2  0.9482  0.4192  0.2955  1
  Cu  Cu1  1  0.7757  0.5000  0.5975  1
  Au  Au2  2  0.0974  0.4077  0.8232  1
  Au  Au3  1  0.5753  0.5000  0.0218  1
  Se  Se4  2  0.6466  0.3690  0.9873  1
  Se  Se5  1  0.2647  0.5000  0.4728  1
]