data_[La12Ni2Ir4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ni  1.9100  1.3500  0.7400
  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 [19.9096]
_cell_length_b [4.2070]
_cell_length_c [9.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6NiIr2Br3]
_chemical_formula_sum '[La12 Ni2 Ir4 Br6]'
_cell_volume [722.7085]
_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  0.0124  0.0000  0.2178  1.0
  La  La1  4  0.1551  0.5000  0.1130  1.0
  La  La2  4  0.1782  0.5000  0.5528  1.0
  Ni  Ni3  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir4  4  0.1653  0.0000  0.3297  1.0
  Br  Br5  4  0.1659  0.0000  0.8338  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]