data_[La12Hg2Ir4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hg  2.0000  1.5000  1.2450
  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 [20.0943]
_cell_length_b [4.2774]
_cell_length_c [9.4413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6HgIr2Br3]
_chemical_formula_sum '[La12 Hg2 Ir4 Br6]'
_cell_volume [768.1663]
_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  0.0212  0.0000  0.2577  1.0
  La  La1  4  0.1640  0.5000  0.1268  1.0
  La  La2  4  0.1825  0.5000  0.5581  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir4  4  0.1683  0.0000  0.3382  1.0
  Br  Br5  4  0.1640  0.0000  0.8383  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]