data_PdSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   8.04
_cell_angle_alpha   152.73
_cell_angle_beta   152.73
_cell_angle_gamma   38.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdSeBr2
_chemical_formula_sum   'Pd1 Se1 Br2'
_cell_volume   109.03
_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  Pd2  1  0.0  0.9  0.79  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.9  0.0  0.79  1.0
  Br  Br1  1  0.0  0.0  0.58  1.0

data_PdSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   8.04
_cell_angle_alpha   103.64
_cell_angle_beta   103.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdSeBr2
_chemical_formula_sum   'Pd1 Se1 Br2'
_cell_volume   109.03
_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  0.1  0.9  0.1  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.21  0.0  0.1  1.0
  Br  Br3  1  0.42  0.0  0.42  1.0

Pd Se Br Br