data_[Tl2Ir14]
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 [2.7573]
_cell_length_b [3.8710]
_cell_length_c [35.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TlIr7]
_chemical_formula_sum '[Tl2 Ir14]'
_cell_volume [380.8296]
_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
[
  Tl  Tl0  2  0.0000  0.0000  0.6977  1
  Ir  Ir1  2  0.0000  0.0000  0.0190  1
  Ir  Ir2  2  0.0000  0.0000  0.0959  1
  Ir  Ir3  2  0.0000  0.0000  0.1721  1
  Ir  Ir4  2  0.0000  0.0000  0.2470  1
  Ir  Ir5  2  0.0000  0.0000  0.7892  1
  Ir  Ir6  2  0.0000  0.0000  0.8664  1
  Ir  Ir7  2  0.0000  0.0000  0.9424  1
]