data_[La12Tl4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0736]
_cell_length_b [6.0646]
_cell_length_c [13.4228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La3TlIr]
_chemical_formula_sum '[La12 Tl4 Ir4]'
_cell_volume [613.1510]
_cell_formula_units_Z [4]
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
[
  La  La0  4  0.0468  0.0563  0.1859  1.0
  La  La1  4  0.1885  0.1452  0.4950  1.0
  La  La2  4  0.4830  0.7107  0.6631  1.0
  Tl  Tl3  4  0.3704  0.7323  0.8909  1.0
  Ir  Ir4  4  0.1639  0.5307  0.1835  1.0
]