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 [Cm]
_cell_length_a [12.6457]
_cell_length_b [4.0012]
_cell_length_c [12.2156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [La3TlIr]
_chemical_formula_sum '[La12 Tl4 Ir4]'
_cell_volume [608.0464]
_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  2  0.1128  0.0000  0.5388  1.0
  La  La1  2  0.2061  0.0000  0.1060  1.0
  La  La2  2  0.2223  0.5000  0.8194  1.0
  La  La3  2  0.3481  0.0000  0.3945  1.0
  La  La4  2  0.4259  0.0000  0.6936  1.0
  La  La5  2  0.4801  0.0000  0.9881  1.0
  Tl  Tl6  2  0.1171  0.5000  0.3064  1.0
  Tl  Tl7  2  0.4353  0.5000  0.1977  1.0
  Ir  Ir8  2  0.0757  0.0000  0.8588  1.0
  Ir  Ir9  2  0.2913  0.5000  0.5641  1.0
]