data_[La4Cu1Ir3]
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 [Pmm2]
_cell_length_a [4.0213]
_cell_length_b [4.4320]
_cell_length_c [10.9879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [La4CuIr3]
_chemical_formula_sum '[La4 Cu1 Ir3]'
_cell_volume [195.8299]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.1386  1
  La  La1  1  0.0000  0.5000  0.8555  1
  La  La2  1  0.5000  0.0000  0.6387  1
  La  La3  1  0.5000  0.5000  0.3721  1
  Cu  Cu4  1  0.5000  0.5000  0.0695  1
  Ir  Ir5  1  0.0000  0.0000  0.4034  1
  Ir  Ir6  1  0.0000  0.5000  0.5925  1
  Ir  Ir7  1  0.5000  0.0000  0.9296  1
]