data_[Ta6Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [20.4375]
_cell_length_b [4.5530]
_cell_length_c [20.4375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TaTl2]
_chemical_formula_sum '[Ta6 Tl12]'
_cell_volume [1646.9654]
_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
[
  Ta  Ta0  1  0.0389  0.5000  0.5743  1
  Ta  Ta1  1  0.0572  0.5000  0.4528  1
  Ta  Ta2  1  0.1048  0.0000  0.5496  1
  Ta  Ta3  1  0.8997  0.5000  0.4519  1
  Ta  Ta4  1  0.9458  0.0000  0.5448  1
  Ta  Ta5  1  0.9663  0.0000  0.4251  1
  Tl  Tl6  1  0.0220  0.0000  0.7318  1
  Tl  Tl7  1  0.1020  0.0000  0.3867  1
  Tl  Tl8  1  0.1708  0.0000  0.7211  1
  Tl  Tl9  1  0.2142  0.5000  0.6219  1
  Tl  Tl10  1  0.2260  0.5000  0.4403  1
  Tl  Tl11  1  0.2979  0.0000  0.5841  1
  Tl  Tl12  1  0.7096  0.5000  0.4169  1
  Tl  Tl13  1  0.7830  0.0000  0.5597  1
  Tl  Tl14  1  0.7921  0.0000  0.3750  1
  Tl  Tl15  1  0.7994  0.5000  0.2646  1
  Tl  Tl16  1  0.9093  0.5000  0.6180  1
  Tl  Tl17  1  0.9611  0.5000  0.2815  1
]