data_Y2ScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   3.29
_cell_angle_alpha   91.78
_cell_angle_beta   91.78
_cell_angle_gamma   108.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScMo
_chemical_formula_sum   'Y2 Sc1 Mo1'
_cell_volume   97.28
_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  0.55  0.74  0.64  1.0
  Y  Y3  1  0.55  0.26  0.64  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.27  0.0  0.0  1.0

data_Y2ScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   108.31
_cell_angle_beta   91.78
_cell_angle_gamma   91.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScMo
_chemical_formula_sum   'Y2 Sc1 Mo1'
_cell_volume   97.28
_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  0.64  0.55  0.26  1.0
  Y  Y1  1  0.64  0.55  0.74  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.27  0.0  1.0

Y Y Sc Mo
Y Y Sc Mo 0 3 o + o 0 3 o + + 0 1 o + o 0 1 o o o 0 0 o o + 0 2 + + + 1 3 o o o 1 3 o o + 2 3 o o o 
Y2ScMo crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to two equivalent Y(1), two equivalent Y(2), two equivalent Sc(1), and two equivalent Mo(1) atoms. Both Y(1)-Y(1) bond lengths are 3.29 Å. There is one shorter (2.64 Å) and one longer (2.94 Å) Y(1)-Y(2) bond length. There is one shorter (2.70 Å) and one longer (3.35 Å) Y(1)-Sc(1) bond length. There is one shorter (2.72 Å) and one longer (3.24 Å) Y(1)-Mo(1) bond length. In the second Y site, Y(2) is bonded in a 2-coordinate geometry to two equivalent Y(1) and two equivalent Mo(1) atoms. There is one shorter (2.18 Å) and one longer (2.69 Å) Y(2)-Mo(1) bond length. Sc(1) is bonded in a single-bond geometry to two equivalent Y(1) and one Mo(1) atom. The Sc(1)-Mo(1) bond length is 1.51 Å. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Y(1), two equivalent Y(2), and one Sc(1) atom.