data_Sc2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.79
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MoCl
_chemical_formula_sum   'Sc2 Mo1 Cl1'
_cell_volume   76.88
_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  0.43  0.0  0.63  1.0
  Sc  Sc3  1  0.48  0.39  0.69  1.0
  Mo  Mo1  1  0.84  0.39  0.2  1.0
  Cl  Cl0  1  0.78  0.0  0.23  1.0

data_Sc2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.79
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MoCl
_chemical_formula_sum   'Sc2 Mo1 Cl1'
_cell_volume   76.88
_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  0.43  0.0  0.63  1.0
  Sc  Sc1  1  0.48  0.39  0.69  1.0
  Mo  Mo2  1  0.84  0.39  0.2  1.0
  Cl  Cl3  1  0.78  0.0  0.23  1.0

Sc Sc Mo Cl
Sc Sc Mo Cl 0 1 o o o 2 3 o o o 
Sc2MoCl crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Sc(2) and three equivalent Cl(1) atoms. The Sc(1)-Sc(2) bond length is 1.91 Å. There are a spread of Sc(1)-Cl(1) bond distances ranging from 2.50-3.05 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Mo(1) atoms. There is one shorter (2.63 Å) and one longer (2.81 Å) Sc(2)-Mo(1) bond length. Mo(1) is bonded in a 1-coordinate geometry to two equivalent Sc(2) and two equivalent Cl(1) atoms. There is one shorter (1.90 Å) and one longer (2.92 Å) Mo(1)-Cl(1) bond length. Cl(1) is bonded in a 5-coordinate geometry to three equivalent Sc(1) and two equivalent Mo(1) atoms.