data_[Ta6Tl3Ir3]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1242]
_cell_length_b [3.1242]
_cell_length_c [27.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ta2TlIr]
_chemical_formula_sum '[Ta6 Tl3 Ir3]'
_cell_volume [232.1897]
_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
[
  Ta  Ta0  3  0.0000  0.0000  0.7432  1
  Ta  Ta1  3  0.0000  0.0000  0.9949  1
  Tl  Tl2  3  0.0000  0.0000  0.5029  1
  Ir  Ir3  3  0.0000  0.0000  0.2589  1
]