data_[Tl1Sb2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1665]
_cell_length_b [3.5403]
_cell_length_c [7.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlSb2Ir]
_chemical_formula_sum '[Tl1 Sb2 Ir1]'
_cell_volume [100.7213]
_cell_formula_units_Z [1]
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  1  0.6661  0.0000  0.5029  1
  Sb  Sb1  1  0.2882  0.5000  0.7655  1
  Sb  Sb2  1  0.9979  0.0000  0.0859  1
  Ir  Ir3  1  0.5478  0.5000  0.1457  1
]