data_[La2Th2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Th  1.3000  1.8000  1.0800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.2863]
_cell_length_b [3.9518]
_cell_length_c [11.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaThIr2]
_chemical_formula_sum '[La2 Th2 Ir4]'
_cell_volume [190.0615]
_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  2  0.5000  0.0000  0.5565  1
  Th  Th1  2  0.0000  0.0000  0.2817  1
  Ir  Ir2  2  0.0000  0.0000  0.0089  1
  Ir  Ir3  2  0.5000  0.0000  0.8245  1
]