data_[Zr1Cu1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7097]
_cell_length_b [6.6636]
_cell_length_c [7.4014]
_cell_angle_alpha [113.5116]
_cell_angle_beta [111.9541]
_cell_angle_gamma [93.2249]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrCuCl6]
_chemical_formula_sum '[Zr1 Cu1 Cl6]'
_cell_volume [232.4045]
_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
  Cu  Cu1  1  0.5000  0.5000  0.0000  1
  Cl  Cl2  2  0.1558  0.6428  0.8559  1
  Cl  Cl3  2  0.2078  0.1595  0.8190  1
  Cl  Cl4  2  0.3769  0.1808  0.3451  1
]