data_[Tl6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [2.9585]
_cell_length_b [12.7854]
_cell_length_c [6.6954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TlIr]
_chemical_formula_sum '[Tl6 Ir6]'
_cell_volume [253.2550]
_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
[
  Tl  Tl0  4  0.0000  0.2241  0.2773  1
  Tl  Tl1  2  0.0000  0.5000  0.3925  1
  Ir  Ir2  4  0.0000  0.3954  0.0253  1
  Ir  Ir3  2  0.0000  0.0000  0.2400  1
]