data_[La16Cu4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2708]
_cell_length_b [5.1665]
_cell_length_c [6.9950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La8Cu2Ir]
_chemical_formula_sum '[La16 Cu4 Ir2]'
_cell_volume [651.9946]
_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  0.0314  0.0000  0.7897  1.0
  La  La1  4  0.0882  0.5000  0.4359  1.0
  La  La2  4  0.1614  0.5000  0.9642  1.0
  La  La3  4  0.2021  0.0000  0.3373  1.0
  Cu  Cu4  4  0.1937  0.0000  0.7450  1.0
  Ir  Ir5  2  0.0000  0.5000  0.0000  1.0
]