data_YScRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   5.79
_cell_angle_alpha   102.47
_cell_angle_beta   102.47
_cell_angle_gamma   42.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScRu2
_chemical_formula_sum   'Y1 Sc1 Ru2'
_cell_volume   77.04
_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  0.53  0.0  0.82  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.99  0.0  0.15  1.0
  Ru  Ru1  1  0.07  0.0  0.49  1.0

data_YScRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.51
_cell_length_c   5.79
_cell_angle_alpha   102.47
_cell_angle_beta   90.0
_cell_angle_gamma   111.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScRu2
_chemical_formula_sum   'Y1 Sc1 Ru2'
_cell_volume   77.04
_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  0.47  0.18  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.01  0.85  1.0
  Ru  Ru3  1  0.0  0.93  0.51  1.0

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