data_ScPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.13
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   94.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPdBr2
_chemical_formula_sum   'Sc1 Pd1 Br2'
_cell_volume   88.99
_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  0.53  0.0  0.06  1.0
  Br  Br0  1  0.52  0.06  0.54  1.0
  Br  Br1  1  0.53  0.06  0.59  1.0

data_ScPdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.13
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   94.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPdBr2
_chemical_formula_sum   'Sc1 Pd1 Br2'
_cell_volume   88.99
_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  Sc0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.53  0.0  0.06  1.0
  Br  Br2  1  0.52  0.06  0.54  1.0
  Br  Br3  1  0.53  0.06  0.59  1.0

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