data_ScMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   6.25
_cell_angle_alpha   105.96
_cell_angle_beta   105.96
_cell_angle_gamma   55.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoAs2
_chemical_formula_sum   'Sc1 Mo1 As2'
_cell_volume   74.33
_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
  Mo  Mo2  1  0.49  0.0  0.97  1.0
  As  As0  1  0.28  0.0  0.35  1.0
  As  As1  1  0.69  0.0  0.59  1.0

data_ScMoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.9
_cell_length_c   6.25
_cell_angle_alpha   105.96
_cell_angle_beta   90.0
_cell_angle_gamma   117.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoAs2
_chemical_formula_sum   'Sc1 Mo1 As2'
_cell_volume   74.33
_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
  Mo  Mo1  1  0.0  0.51  0.03  1.0
  As  As2  1  0.0  0.31  0.41  1.0
  As  As3  1  0.0  0.72  0.65  1.0

Sc Mo As As
Sc Mo As As 0 1 - o - 0 1 o o - 0 2 o o o 2 3 o o o 
ScMoAs2 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 6-coordinate geometry to four equivalent Mo(1), one As(1), and one As(2) atom. There are a spread of Sc(1)-Mo(1) bond distances ranging from 1.96-3.25 Å. The Sc(1)-As(1) bond length is 2.19 Å. The Sc(1)-As(2) bond length is 2.54 Å. Mo(1) is bonded in a distorted linear geometry to four equivalent Sc(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 2-coordinate geometry to one Sc(1) and one As(2) atom. The As(1)-As(2) bond length is 1.84 Å. In the second As site, As(2) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one As(1) atom.