data_[La12Cu4Ir2Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6926]
_cell_length_b [4.2806]
_cell_length_c [9.1714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Cu2IrBr3]
_chemical_formula_sum '[La12 Cu4 Ir2 Br6]'
_cell_volume [725.0163]
_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  0.0086  0.0000  0.2186  1.0
  La  La1  4  0.1524  0.5000  0.1038  1.0
  La  La2  4  0.1752  0.5000  0.5693  1.0
  Cu  Cu3  4  0.1694  0.0000  0.3422  1.0
  Ir  Ir4  2  0.0000  0.5000  0.0000  1.0
  Br  Br5  4  0.1692  0.0000  0.8341  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]