data_Y2ScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScMo
_chemical_formula_sum   'Y2 Sc1 Mo1'
_cell_volume   96.85
_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  0.64  0.24  0.65  1.0
  Y  Y3  1  0.64  0.76  0.65  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.28  0.0  0.0  1.0

data_Y2ScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   107.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ScMo
_chemical_formula_sum   'Y2 Sc1 Mo1'
_cell_volume   96.85
_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  0.65  0.64  0.24  1.0
  Y  Y1  1  0.65  0.64  0.76  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.28  0.0  1.0

Y Y Sc Mo
Y Y Sc Mo 0 3 o o o 0 3 o o + 0 1 o o o 0 1 o - o 0 2 + o + 1 3 o + + 1 2 + + o 1 2 + + + 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 1-coordinate geometry to two equivalent Y(2) and one Mo(1) atom. There is one shorter (2.67 Å) and one longer (2.88 Å) Y(1)-Y(2) bond length. The Y(1)-Mo(1) bond length is 2.35 Å. In the second Y site, Y(2) 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(2)-Y(2) bond lengths are 3.30 Å. There is one shorter (2.35 Å) and one longer (2.96 Å) Y(2)-Sc(1) bond length. There is one shorter (2.96 Å) and one longer (3.46 Å) Y(2)-Mo(1) bond length. Sc(1) is bonded in a distorted single-bond geometry to two equivalent Y(2) and one Mo(1) atom. The Sc(1)-Mo(1) bond length is 1.55 Å. Mo(1) is bonded in a 2-coordinate geometry to one Y(1), two equivalent Y(2), and one Sc(1) atom.