data_[Pd1Se2S4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7336]
_cell_length_b [7.4752]
_cell_length_c [8.0407]
_cell_angle_alpha [65.0947]
_cell_angle_beta [84.6730]
_cell_angle_gamma [82.5136]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PdSe2(S2Br)2]
_chemical_formula_sum '[Pd1 Se2 S4 Br2]'
_cell_volume [255.6304]
_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
[
  Pd  Pd0  1  0.0000  0.0000  0.0000  1
  Se  Se1  2  0.1694  0.7318  0.2811  1
  S  S2  2  0.0306  0.5252  0.7355  1
  S  S3  2  0.1274  0.2389  0.4868  1
  Br  Br4  2  0.3798  0.8409  0.8604  1
]