data_[La12Cu4Ir2]
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 [P2_1/c]
_cell_length_a [6.9140]
_cell_length_b [7.5746]
_cell_length_c [12.3746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La6Cu2Ir]
_chemical_formula_sum '[La12 Cu4 Ir2]'
_cell_volume [560.5079]
_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  0.1074  0.1925  0.4307  1.0
  La  La1  4  0.2560  0.6782  0.4271  1.0
  La  La2  4  0.3962  0.0462  0.2449  1.0
  Cu  Cu3  4  0.1712  0.1060  0.7303  1.0
  Ir  Ir4  2  0.5000  0.0000  0.5000  1.0
]