data_ScZnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnMo2
_chemical_formula_sum   'Sc1 Zn1 Mo2'
_cell_volume   66.67
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.5  1.0
  Mo  Mo0  1  0.77  0.0  0.61  1.0
  Mo  Mo1  1  0.77  0.0  0.4  1.0

data_ScZnMo2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.74
_cell_length_b   9.01
_cell_length_c   2.74
_cell_angle_alpha   90.0
_cell_angle_beta   99.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScZnMo2
_chemical_formula_sum   'Sc1 Zn1 Mo2'
_cell_volume   66.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.5  0.0  1.0
  Mo  Mo2  2  0.77  0.39  0.0  1.0

Sc Zn Mo Mo
Sc Zn Mo Mo 0 0 o + o 0 0 + o o 1 3 - o o 1 2 - o o 
ScMo2Zn crystallizes in the triclinic P1 space group. Sc(1) is bonded to four equivalent Sc(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted edge and corner-sharing ScSc4Mo2 octahedra. The corner-sharing octahedra are not tilted. All Sc(1)-Sc(1) bond lengths are 2.74 Å. The Sc(1)-Mo(1) bond length is 3.56 Å. The Sc(1)-Mo(2) bond length is 3.65 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to one Sc(1) and one Zn(1) atom. The Mo(1)-Zn(1) bond length is 1.14 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Sc(1) and one Zn(1) atom. The Mo(2)-Zn(1) bond length is 1.14 Å. Zn(1) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom.