data_Si2MoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   140.79
_cell_angle_beta   124.45
_cell_angle_gamma   70.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoAs
_chemical_formula_sum   'Si2 Mo1 As1'
_cell_volume   59.18
_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
  Si  Si2  1  0.63  0.0  0.9  1.0
  Si  Si3  1  0.0  0.27  0.09  1.0
  Mo  Mo1  1  0.0  0.0  0.99  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Si2MoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.54
_cell_length_c   4.87
_cell_angle_alpha   117.77
_cell_angle_beta   109.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoAs
_chemical_formula_sum   'Si2 Mo1 As1'
_cell_volume   59.18
_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
  Si  Si0  1  0.0  0.9  0.27  1.0
  Si  Si1  1  0.73  0.82  0.82  1.0
  Mo  Mo2  1  0.0  0.99  0.99  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Si Si Mo As
Si Si Mo As 0 3 + o + 0 2 + o o 1 3 o o o 1 2 o o - 2 3 o o + 
MoSi2As is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MoSi2As cluster. Mo(1) is bonded in a distorted bent 120 degrees geometry to one Si(2) and one As(1) atom. The Mo(1)-Si(2) bond length is 0.99 Å. The Mo(1)-As(1) bond length is 0.06 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one As(1) atom. The Si(1)-As(1) bond length is 1.56 Å. In the second Si site, Si(2) is bonded in a single-bond geometry to one Mo(1) atom. As(1) is bonded in a single-bond geometry to one Mo(1) and one Si(1) atom.