data_[Li2Tl1Sb1Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [P4/mmm]
_cell_length_a [5.0163]
_cell_length_b [5.0163]
_cell_length_c [4.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li2TlSbIr]
_chemical_formula_sum '[Li2 Tl1 Sb1 Ir1]'
_cell_volume [124.0860]
_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
[
  Li  Li0  2  0.0000  0.5000  0.0000  1
  Tl  Tl1  1  0.5000  0.5000  0.5000  1
  Sb  Sb2  1  0.0000  0.0000  0.5000  1
  Ir  Ir3  1  0.0000  0.0000  0.0000  1
]