data_[Zr1Au1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Au  2.5400  1.3500  1.0700
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8411]
_cell_length_b [6.8397]
_cell_length_c [7.4826]
_cell_angle_alpha [115.3554]
_cell_angle_beta [110.6457]
_cell_angle_gamma [92.6299]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrAuCl6]
_chemical_formula_sum '[Zr1 Au1 Cl6]'
_cell_volume [245.8465]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  1  0.0000  0.0000  0.0000  1.0
  Au  Au1  1  0.5000  0.5000  0.0000  1.0
  Cl  Cl2  2  0.1443  0.6430  0.8380  1.0
  Cl  Cl3  2  0.1911  0.1474  0.8094  1.0
  Cl  Cl4  2  0.3714  0.1739  0.3335  1.0
]