data_[La12Au2S4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2384]
_cell_length_b [12.5084]
_cell_length_c [7.9426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6AuS2Br3]
_chemical_formula_sum '[La12 Au2 S4 Br6]'
_cell_volume [686.3783]
_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  0.2479  0.1755  0.2177  1.0
  La  La1  4  0.2211  0.5000  0.2133  1.0
  Au  Au2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3324  0.0000  1.0
  Br  Br4  4  0.0000  0.1595  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]