data_Sc2Pd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   136.72
_cell_angle_beta   136.72
_cell_angle_gamma   62.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Pd2Br
_chemical_formula_sum   'Sc2 Pd2 Br1'
_cell_volume   114.05
_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
  Sc  Sc3  1  0.0  0.31  0.67  1.0
  Sc  Sc4  1  0.31  0.0  0.67  1.0
  Pd  Pd1  1  0.0  0.0  0.66  1.0
  Pd  Pd2  1  0.0  0.0  0.03  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sc2Pd2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   121.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2Pd2Br
_chemical_formula_sum   'Sc4 Pd4 Br2'
_cell_volume   228.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  4  0.35  0.35  0.36  1.0
  Pd  Pd1  2  0.0  0.0  0.03  1.0
  Pd  Pd2  2  0.0  0.0  0.66  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Sc Sc Pd Pd Br
Sc Sc Pd Pd Br 0 2 o o o 0 1 o o o 1 2 o o o 2 4 o o + 2 3 o o + 3 4 o o o 