data_[Ba4Cu4Cl12]
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 [6.8423]
_cell_length_b [8.4210]
_cell_length_c [11.8423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCuCl3]
_chemical_formula_sum '[Ba4 Cu4 Cl12]'
_cell_volume [559.2745]
_cell_formula_units_Z [4]
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  4  0.3033  0.1196  0.7511  1.0
  Cu  Cu1  4  0.3546  0.6242  0.9246  1.0
  Cl  Cl2  4  0.1229  0.0333  0.2447  1.0
  Cl  Cl3  4  0.2152  0.6737  0.0585  1.0
  Cl  Cl4  4  0.4009  0.1807  0.0542  1.0
]