data_[La12Tl2Ir4]
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 [C2/m]
_cell_length_a [10.8728]
_cell_length_b [5.2334]
_cell_length_c [9.4941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6TlIr2]
_chemical_formula_sum '[La12 Tl2 Ir4]'
_cell_volume [529.0516]
_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
[
  La  La0  4  0.0331  0.0000  0.8536  1.0
  La  La1  4  0.1661  0.5000  0.3846  1.0
  La  La2  4  0.2027  0.5000  0.8372  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir4  4  0.1240  0.5000  0.0976  1.0
]