data_[Ba12Tl4Cu4]
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 [C2/m]
_cell_length_a [19.2391]
_cell_length_b [4.5452]
_cell_length_c [10.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3TlCu]
_chemical_formula_sum '[Ba12 Tl4 Cu4]'
_cell_volume [880.5350]
_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  0.0486  0.0000  0.3211  1.0
  Ba  Ba1  4  0.1087  0.5000  0.9490  1.0
  Ba  Ba2  4  0.2394  0.0000  0.7031  1.0
  Tl  Tl3  4  0.0983  0.5000  0.5847  1.0
  Cu  Cu4  4  0.2275  0.0000  0.0387  1.0
]