data_[Ba12As4Au6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9036]
_cell_length_b [4.7926]
_cell_length_c [9.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As2Au3Br]
_chemical_formula_sum '[Ba12 As4 Au6 Br2]'
_cell_volume [941.8624]
_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
[
  Ba  Ba0  4  0.0066  0.0000  0.2623  1.0
  Ba  Ba1  4  0.1704  0.5000  0.5667  1.0
  Ba  Ba2  4  0.1716  0.5000  0.0966  1.0
  As  As3  4  0.1642  0.0000  0.3214  1.0
  Au  Au4  4  0.1614  0.0000  0.8297  1.0
  Au  Au5  2  0.0000  0.5000  0.5000  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]