data_[Ba36Tl18Cu3]
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
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.3148]
_cell_length_b [15.3148]
_cell_length_c [14.6391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12Tl6Cu]
_chemical_formula_sum '[Ba36 Tl18 Cu3]'
_cell_volume [2973.5021]
_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  18  0.0361  0.8165  0.3982  1
  Ba  Ba1  18  0.0502  0.8483  0.8848  1
  Tl  Tl2  18  0.0567  0.7831  0.6486  1
  Cu  Cu3  3  0.0000  0.0000  0.0000  1
]