data_ScPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   8.57
_cell_angle_alpha   23.66
_cell_angle_beta   23.66
_cell_angle_gamma   23.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPdBr2
_chemical_formula_sum   'Sc1 Pd1 Br2'
_cell_volume   88.96
_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  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.49  1.0
  Br  Br0  1  0.0  0.0  0.51  1.0
  Br  Br1  1  0.0  0.0  0.46  1.0

data_ScPdBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   3.51
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   103.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScPdBr2
_chemical_formula_sum   'Sc2 Pd2 Br4'
_cell_volume   177.91
_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  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.0  0.0  0.51  1.0
  Br  Br2  2  0.0  0.0  0.49  1.0
  Br  Br3  2  0.0  0.0  0.54  1.0

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