data_ScRuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.08
_cell_length_c   3.06
_cell_angle_alpha   82.47
_cell_angle_beta   73.07
_cell_angle_gamma   24.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRuCl
_chemical_formula_sum   'Sc1 Ru1 Cl1'
_cell_volume   59.32
_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  Sc2  1  0.69  0.56  0.59  1.0
  Ru  Ru1  1  0.69  0.56  0.57  1.0
  Cl  Cl0  1  0.69  0.56  0.35  1.0

data_ScRuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.37
_cell_length_b   13.75
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   123.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScRuCl
_chemical_formula_sum   'Sc2 Ru2 Cl2'
_cell_volume   118.65
_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  0.06  0.5  0.72  1.0
  Ru  Ru1  2  0.06  0.5  0.75  1.0
  Cl  Cl2  2  0.06  0.5  0.96  1.0

Sc Ru Cl