data_[Cu2B2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [5.8385]
_cell_length_b [5.8434]
_cell_length_c [10.7056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [CuBCl4]
_chemical_formula_sum '[Cu2 B2 Cl8]'
_cell_volume [365.2378]
_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
[
  Cu  Cu0  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  1  0.5000  0.0000  0.5000  1.0
  B  B2  1  0.0000  0.0000  0.5000  1.0
  B  B3  1  0.0000  0.5000  0.0000  1.0
  Cl  Cl4  4  0.1826  0.3105  0.0992  1.0
  Cl  Cl5  4  0.1897  0.1822  0.5993  1.0
]