data_Y2ScRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   145.96
_cell_angle_beta   130.54
_cell_angle_gamma   61.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScRu
_chemical_formula_sum   'Y2 Sc1 Ru1'
_cell_volume   96.29
_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
  Y  Y2  1  0.0  0.56  0.11  1.0
  Y  Y3  1  0.79  0.0  0.15  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.0  0.0  0.26  1.0

data_Y2ScRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.12
_cell_length_c   6.11
_cell_angle_alpha   114.73
_cell_angle_beta   107.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScRu
_chemical_formula_sum   'Y2 Sc1 Ru1'
_cell_volume   96.29
_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
  Y  Y0  1  0.0  0.15  0.36  1.0
  Y  Y1  1  0.44  0.55  0.55  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.26  0.26  1.0

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