data_[Zr2Cu1Cl2O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9671]
_cell_length_b [3.4027]
_cell_length_c [8.3391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr2Cu(ClO)2]
_chemical_formula_sum '[Zr2 Cu1 Cl2 O2]'
_cell_volume [139.0801]
_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  0.2829  0.0000  0.1333  1
  Zr  Zr1  1  0.6873  0.5000  0.9026  1
  Cu  Cu2  1  0.2238  0.0000  0.8044  1
  Cl  Cl3  1  0.1536  0.5000  0.3505  1
  Cl  Cl4  1  0.7533  0.0000  0.6628  1
  O  O5  1  0.5170  0.5000  0.1215  1
  O  O6  1  0.8822  0.0000  0.0248  1
]