data_[Zr2Cu4Cl16]
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 [C2/m]
_cell_length_a [10.4157]
_cell_length_b [10.7215]
_cell_length_c [6.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(CuCl4)2]
_chemical_formula_sum '[Zr2 Cu4 Cl16]'
_cell_volume [650.5154]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  4  0.2011  0.0000  0.6779  1.0
  Cl  Cl2  8  0.0944  0.1647  0.8041  1.0
  Cl  Cl3  4  0.0790  0.5000  0.1729  1.0
  Cl  Cl4  4  0.2149  0.0000  0.3185  1.0
]