data_[Pd2S2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.4783]
_cell_length_b [6.8785]
_cell_length_c [7.9391]
_cell_angle_alpha [64.9308]
_cell_angle_beta [85.2374]
_cell_angle_gamma [75.8317]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PdSBr]
_chemical_formula_sum '[Pd2 S2 Br2]'
_cell_volume [166.7728]
_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
[
  Pd  Pd0  1  0.8511  0.9265  0.9575  1.0
  Pd  Pd1  1  0.8752  0.7042  0.3985  1.0
  S  S2  1  0.4610  0.6736  0.0251  1.0
  S  S3  1  0.4775  0.5214  0.3273  1.0
  Br  Br4  1  0.2260  0.2224  0.8638  1.0
  Br  Br5  1  0.2605  0.9038  0.4959  1.0
]