data_YSc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Ru
_chemical_formula_sum   'Y1 Sc2 Ru1'
_cell_volume   84.82
_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  Y3  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.62  0.23  0.85  1.0
  Sc  Sc2  1  0.62  0.77  0.85  1.0
  Ru  Ru0  1  0.25  0.0  0.0  1.0

data_YSc2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   94.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Ru
_chemical_formula_sum   'Y1 Sc2 Ru1'
_cell_volume   84.82
_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  0.0  0.0  1.0
  Sc  Sc1  1  0.85  0.62  0.23  1.0
  Sc  Sc2  1  0.85  0.62  0.77  1.0
  Ru  Ru3  1  0.0  0.25  0.0  1.0

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