data_ScTiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   147.58
_cell_angle_beta   147.58
_cell_angle_gamma   46.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiRu
_chemical_formula_sum   'Sc1 Ti1 Ru1'
_cell_volume   52.35
_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  Sc1  1  0.0  0.0  0.62  1.0
  Ti  Ti2  1  0.0  0.0  0.69  1.0
  Ru  Ru0  1  0.0  0.0  0.12  1.0

data_ScTiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   113.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiRu
_chemical_formula_sum   'Sc2 Ti2 Ru2'
_cell_volume   104.69
_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  0.0  0.0  0.38  1.0
  Ti  Ti1  2  0.0  0.0  0.31  1.0
  Ru  Ru2  2  0.0  0.0  0.88  1.0

Sc Ti Ru