data_[Ba4Pd1Au1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.9940]
_cell_length_b [4.6210]
_cell_length_c [8.8751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4PdAuBr2]
_chemical_formula_sum '[Ba4 Pd1 Au1 Br2]'
_cell_volume [312.8441]
_cell_formula_units_Z [1]
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  2  0.2454  0.5000  0.2200  1.0
  Ba  Ba1  2  0.2666  0.0000  0.7841  1.0
  Pd  Pd2  1  0.5000  0.5000  0.0000  1.0
  Au  Au3  1  0.0000  0.0000  0.0000  1.0
  Br  Br4  1  0.0000  0.5000  0.5000  1.0
  Br  Br5  1  0.5000  0.0000  0.5000  1.0
]