data_ScRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   145.17
_cell_angle_beta   116.92
_cell_angle_gamma   74.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRuCl2
_chemical_formula_sum   'Sc1 Ru1 Cl2'
_cell_volume   73.1
_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  Ru2  1  0.0  0.0  0.2  1.0
  Cl  Cl0  1  0.0  0.76  0.08  1.0
  Cl  Cl1  1  0.58  0.0  0.12  1.0

data_ScRuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   63.08
_cell_angle_beta   72.58
_cell_angle_gamma   72.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRuCl2
_chemical_formula_sum   'Sc1 Ru1 Cl2'
_cell_volume   73.1
_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  0.0  -0.0  0.2  1.0
  Cl  Cl2  1  0.0  0.42  0.12  1.0
  Cl  Cl3  1  0.76  -0.0  0.33  1.0

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