data_[Cu4Au2I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0785]
_cell_length_b [4.2471]
_cell_length_c [11.6463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu2AuI3]
_chemical_formula_sum '[Cu4 Au2 I6]'
_cell_volume [378.0745]
_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
[
  Cu  Cu0  2  0.0092  0.2500  0.4280  1.0
  Cu  Cu1  2  0.4360  0.7500  0.9323  1.0
  Au  Au2  2  0.2090  0.2500  0.6660  1.0
  I  I3  2  0.0866  0.7500  0.8134  1.0
  I  I4  2  0.2608  0.7500  0.4822  1.0
  I  I5  2  0.4419  0.7500  0.1590  1.0
]