data_[La6Cu2Ir2]
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 [P-1]
_cell_length_a [6.2523]
_cell_length_b [6.8751]
_cell_length_c [7.5822]
_cell_angle_alpha [99.1459]
_cell_angle_beta [90.4460]
_cell_angle_gamma [115.4011]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La3CuIr]
_chemical_formula_sum '[La6 Cu2 Ir2]'
_cell_volume [289.6163]
_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  0.0775  0.0047  0.7646  1.0
  La  La1  2  0.2304  0.6792  0.3411  1.0
  La  La2  2  0.4304  0.6713  0.8540  1.0
  Cu  Cu3  2  0.3064  0.3322  0.5105  1.0
  Ir  Ir4  2  0.0972  0.3470  0.0357  1.0
]