data_[La12Tl6Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.7258]
_cell_length_b [11.7084]
_cell_length_c [5.6746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [La6Tl3Cu]
_chemical_formula_sum '[La12 Tl6 Cu2]'
_cell_volume [646.1818]
_cell_formula_units_Z [2]
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
[
  La  La0  4  0.0001  0.7667  0.0000  1.0
  La  La1  4  0.1588  0.9443  0.5000  1.0
  La  La2  4  0.1735  0.5463  0.5000  1.0
  Tl  Tl3  4  0.1661  0.2447  0.5000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu5  2  0.0000  0.0000  0.0000  1.0
]