data_[Zr1Au1I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5927]
_cell_length_b [7.6945]
_cell_length_c [8.4048]
_cell_angle_alpha [109.6598]
_cell_angle_beta [110.9290]
_cell_angle_gamma [96.6970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrAuI6]
_chemical_formula_sum '[Zr1 Au1 I6]'
_cell_volume [361.1642]
_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
  I  I2  2  0.1293  0.6502  0.8569  1.0
  I  I3  2  0.1940  0.1510  0.7916  1.0
  I  I4  2  0.3923  0.1765  0.3307  1.0
]