data_NaScMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   4.9
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScMo2
_chemical_formula_sum   'Na1 Sc1 Mo2'
_cell_volume   75.87
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.87  1.0
  Mo  Mo0  1  0.35  0.45  0.12  1.0
  Mo  Mo1  1  0.35  0.45  0.62  1.0

data_NaScMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.9
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScMo2
_chemical_formula_sum   'Na1 Sc1 Mo2'
_cell_volume   75.87
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.87  1.0
  Mo  Mo2  1  0.35  0.45  0.12  1.0
  Mo  Mo3  1  0.35  0.45  0.62  1.0

Na Sc Mo Mo
NaScMo2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a single-bond geometry to one Sc(1) and one Mo(1) atom. The Na(1)-Sc(1) bond length is 0.76 Å. The Na(1)-Mo(1) bond length is 2.50 Å. Sc(1) is bonded in a single-bond geometry to one Na(1) and four equivalent Mo(2) atoms. There are a spread of Sc(1)-Mo(2) bond distances ranging from 2.80-3.52 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 1-coordinate geometry to one Na(1) and two equivalent Mo(2) atoms. There is one shorter (2.86 Å) and one longer (2.87 Å) Mo(1)-Mo(2) bond length. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to four equivalent Sc(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. Both Mo(2)-Mo(2) bond lengths are 2.70 Å.