data_ScRu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.51
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu2Cl
_chemical_formula_sum   'Sc1 Ru2 Cl1'
_cell_volume   76.11
_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  0.51  0.75  0.45  1.0
  Ru  Ru1  1  0.51  0.75  0.7  1.0
  Ru  Ru2  1  0.0  0.0  0.66  1.0
  Cl  Cl0  1  0.0  0.0  0.96  1.0

data_ScRu2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.51
_cell_length_b   3.02
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScRu2Cl
_chemical_formula_sum   'Sc1 Ru2 Cl1'
_cell_volume   76.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.75  0.0  0.45  1.0
  Ru  Ru1  1  0.0  0.5  0.66  1.0
  Ru  Ru2  1  0.75  0.0  0.7  1.0
  Cl  Cl3  1  0.0  0.5  0.96  1.0

Sc Ru Ru Cl
Sc Ru Ru Cl 0 1 o o o 1 2 o + o 1 2 + + o 1 3 + + o 1 3 o + o 2 3 o o o 