data_[Ba2Cu2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8090]
_cell_length_b [5.8121]
_cell_length_c [9.6209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCuCl4]
_chemical_formula_sum '[Ba2 Cu2 Cl8]'
_cell_volume [321.8935]
_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
[
  Ba  Ba0  2  0.5000  0.0000  0.5000  1
  Cu  Cu1  2  0.0000  0.0000  0.0000  1
  Cl  Cl2  4  0.0220  0.7093  0.1667  1
  Cl  Cl3  4  0.3952  0.5027  0.6286  1
]