data_ScRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   4.62
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   92.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2Br
_chemical_formula_sum   'Sc1 Ru2 Br1'
_cell_volume   67.86
_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
  Ru  Ru1  1  0.85  0.31  0.59  1.0
  Ru  Ru2  1  0.06  0.31  0.16  1.0
  Br  Br0  1  0.45  0.0  0.38  1.0

data_ScRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.62
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   92.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2Br
_chemical_formula_sum   'Sc1 Ru2 Br1'
_cell_volume   67.86
_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
  Ru  Ru1  1  0.06  0.31  0.16  1.0
  Ru  Ru2  1  0.85  0.31  0.59  1.0
  Br  Br3  1  0.45  0.0  0.38  1.0

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