data_[As4Pd8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3856]
_cell_length_b [3.7875]
_cell_length_c [12.9421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AsPd2Br3]
_chemical_formula_sum '[As4 Pd8 Br12]'
_cell_volume [666.4505]
_cell_formula_units_Z [4]
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
[
  As  As0  4  0.0741  0.5000  0.6889  1
  Pd  Pd1  4  0.0929  0.5000  0.5210  1
  Pd  Pd2  4  0.1352  0.0000  0.8506  1
  Br  Br3  4  0.0444  0.0000  0.2610  1
  Br  Br4  4  0.1814  0.5000  0.0387  1
  Br  Br5  4  0.2230  0.0000  0.6281  1
]