data_[Ba9Tl3Cu12Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [14.6708]
_cell_length_b [14.6708]
_cell_length_c [11.5806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ba3Tl(CuCl3)4]
_chemical_formula_sum '[Ba9 Tl3 Cu12 Cl36]'
_cell_volume [2158.6030]
_cell_formula_units_Z [3]
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  9  0.0000  0.5399  0.0000  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  9  0.0000  0.4495  0.5000  1.0
  Cu  Cu3  3  0.0000  0.0000  0.5000  1.0
  Cl  Cl4  18  0.0175  0.1895  0.1797  1.0
  Cl  Cl5  9  0.0000  0.6052  0.5000  1.0
  Cl  Cl6  9  0.0000  0.8495  0.5000  1.0
]