data_[La12Ir4Ru2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9127]
_cell_length_b [4.2007]
_cell_length_c [9.2835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Ir2RuBr3]
_chemical_formula_sum '[La12 Ir4 Ru2 Br6]'
_cell_volume [725.5405]
_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  0.0108  0.0000  0.2172  1.0
  La  La1  4  0.1520  0.5000  0.1100  1.0
  La  La2  4  0.1787  0.5000  0.5526  1.0
  Ir  Ir3  4  0.1670  0.0000  0.3339  1.0
  Ru  Ru4  2  0.0000  0.5000  0.0000  1.0
  Br  Br5  4  0.1659  0.0000  0.8335  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]