data_[La12Ir4Se2Br6]
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
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4599]
_cell_length_b [12.9285]
_cell_length_c [8.0775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Ir2SeBr3]
_chemical_formula_sum '[La12 Ir4 Se2 Br6]'
_cell_volume [741.6062]
_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  8  0.2469  0.1774  0.2039  1.0
  La  La1  4  0.2118  0.5000  0.2022  1.0
  Ir  Ir2  4  0.0000  0.3325  0.0000  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  4  0.0000  0.1600  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]