The material described by Ti3MoAs4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent As(2) atoms to form a mixture of corner, face, and edge-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ti site, Ti(2) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form TiAs6 octahedra that share corners with six equivalent Ti(1)As6 octahedra, corners with six equivalent Mo(1)As6 octahedra, edges with six equivalent Ti(2)As6 octahedra,  a faceface with one Ti(1)As6 octahedra, and  a faceface with one Mo(1)As6 octahedra. The corner-sharing octahedral tilt angles are 46°. Mo(1) is bonded to six equivalent As(1) atoms to form MoAs6 octahedra that share corners with twelve equivalent Ti(2)As6 octahedra, edges with six equivalent Mo(1)As6 octahedra, and faces with two equivalent Ti(2)As6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to three equivalent Ti(2) and three equivalent Mo(1) atoms. In the second As site, As(2) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing AsTi6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Ti3MoAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.515
_cell_length_b   3.515
_cell_length_c   12.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.322
_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
  Ti  Ti0  1  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.253  1.0
  Ti  Ti2  1  0.000  0.000  0.747  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.333  0.667  0.874  1.0
  As  As5  1  0.333  0.667  0.376  1.0
  As  As6  1  0.667  0.333  0.126  1.0
  As  As7  1  0.667  0.333  0.624  1.0
[/CIF]
.
The material described by Ti3MoAs4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent As(2) atoms to form a mixture of corner, face, and edge-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second Ti site, Ti(2) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form TiAs6 octahedra that share corners with six equivalent Ti(1)As6 octahedra, corners with six equivalent Mo(1)As6 octahedra, edges with six equivalent Ti(2)As6 octahedra,  a faceface with one Ti(1)As6 octahedra, and  a faceface with one Mo(1)As6 octahedra. The corner-sharing octahedral tilt angles are 46°. Mo(1) is bonded to six equivalent As(1) atoms to form MoAs6 octahedra that share corners with twelve equivalent Ti(2)As6 octahedra, edges with six equivalent Mo(1)As6 octahedra, and faces with two equivalent Ti(2)As6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to three equivalent Ti(2) and three equivalent Mo(1) atoms. In the second As site, As(2) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing AsTi6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Ti3MoAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.515
_cell_length_b   3.515
_cell_length_c   12.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.322
_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
  Ti  Ti0  1  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.253  1.0
  Ti  Ti2  1  0.000  0.000  0.747  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.333  0.667  0.874  1.0
  As  As5  1  0.333  0.667  0.376  1.0
  As  As6  1  0.667  0.333  0.126  1.0
  As  As7  1  0.667  0.333  0.624  1.0
[/CIF]
.