data_[Tl2Ni4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8410]
_cell_length_b [2.9282]
_cell_length_c [4.6634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlNi2Ir]
_chemical_formula_sum '[Tl2 Ni4 Ir2]'
_cell_volume [117.8248]
_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  0.0032  0.5000  0.5197  1
  Ni  Ni1  2  0.2569  0.0000  0.7645  1
  Ni  Ni2  2  0.4983  0.5000  0.0088  1
  Ir  Ir3  2  0.2416  0.5000  0.2070  1
]