data_[Ba12As4Au2]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.8722]
_cell_length_b [4.7727]
_cell_length_c [9.6578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As2Au]
_chemical_formula_sum '[Ba12 As4 Au2]'
_cell_volume [938.8536]
_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  0.0079  0.0000  0.2438  1
  Ba  Ba1  4  0.1626  0.5000  0.1035  1
  Ba  Ba2  4  0.1722  0.5000  0.5714  1
  As  As3  4  0.1670  0.0000  0.3387  1
  Au  Au4  2  0.0000  0.5000  0.0000  1
]