data_[Ba12Cu6Ag6Cl36]
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
  Ag  1.9300  1.6000  1.0867
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3076]
_cell_length_b [7.3076]
_cell_length_c [33.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2CuAgCl6]
_chemical_formula_sum '[Ba12 Cu6 Ag6 Cl36]'
_cell_volume [1546.5186]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1247  1
  Ba  Ba1  6  0.0000  0.0000  0.2859  1
  Cu  Cu2  3  -0.0000  -0.0000  0.5000  1
  Cu  Cu3  3  0.0000  0.0000  0.0000  1
  Ag  Ag4  6  0.0000  0.0000  0.4196  1
  Cl  Cl5  18  0.0140  0.5070  0.7091  1
  Cl  Cl6  18  0.0315  0.5158  0.8713  1
]