data_ScMnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   145.63
_cell_angle_beta   130.27
_cell_angle_gamma   61.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnMo2
_chemical_formula_sum   'Sc1 Mn1 Mo2'
_cell_volume   62.47
_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  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.0  0.0  0.52  1.0
  Mo  Mo1  1  0.56  0.0  0.41  1.0
  Mo  Mo2  1  0.0  0.22  0.11  1.0

data_ScMnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.43
_cell_length_c   5.27
_cell_angle_alpha   114.87
_cell_angle_beta   107.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnMo2
_chemical_formula_sum   'Sc1 Mn1 Mo2'
_cell_volume   62.47
_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  Sc0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.52  0.52  1.0
  Mo  Mo2  1  0.0  0.41  0.86  1.0
  Mo  Mo3  1  0.78  0.89  0.89  1.0

Sc Mn Mo Mo
Sc Mn Mo Mo 0 3 o o o 0 1 o o - 0 2 o o o 0 2 - o - 1 3 o o + 1 2 - o o 2 3 o o o 2 3 + o + 
ScMo2Mn crystallizes in the triclinic P1 space group. Sc(1) is bonded in a single-bond geometry to one Mo(1), one Mo(2), and one Mn(1) atom. The Sc(1)-Mo(1) bond length is 2.26 Å. The Sc(1)-Mo(2) bond length is 0.74 Å. The Sc(1)-Mn(1) bond length is 2.76 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one Mn(1) atom. The Mo(1)-Mn(1) bond length is 2.01 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Sc(1) and two equivalent Mn(1) atoms. There is one shorter (2.24 Å) and one longer (2.63 Å) Mo(2)-Mn(1) bond length. Mn(1) is bonded in a 4-coordinate geometry to one Sc(1), one Mo(1), and two equivalent Mo(2) atoms.