data_SbPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   140.8
_cell_angle_beta   140.8
_cell_angle_gamma   56.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbPd2Br
_chemical_formula_sum   'Sb1 Pd2 Br1'
_cell_volume   79.62
_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
  Sb  Sb3  1  0.0  0.96  0.58  1.0
  Pd  Pd1  1  0.96  0.0  0.58  1.0
  Pd  Pd2  1  0.0  0.0  0.16  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SbPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.86
_cell_angle_alpha   109.6
_cell_angle_beta   109.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbPd2Br
_chemical_formula_sum   'Sb1 Pd2 Br1'
_cell_volume   79.62
_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
  Sb  Sb0  1  0.61  0.58  0.61  1.0
  Pd  Pd1  1  0.16  0.16  0.16  1.0
  Pd  Pd2  1  0.58  0.61  0.61  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sb Pd Pd Br
Sb Pd Pd Br 0 1 - + o 2 3 o o o 