data_TeMoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoAs
_chemical_formula_sum   'Te1 Mo1 As1'
_cell_volume   68.69
_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
  Te  Te2  1  0.63  0.63  0.63  1.0
  Mo  Mo1  1  0.25  0.25  0.25  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TeMoAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   11.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TeMoAs
_chemical_formula_sum   'Te3 Mo3 As3'
_cell_volume   206.08
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Te  Te0  3  0.0  0.0  0.37  1.0
  Mo  Mo1  3  0.0  0.0  0.75  1.0
  As  As2  3  0.0  0.0  0.0  1.0

Te Mo As
Te Mo As 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 
MoAsTe crystallizes in the trigonal R3m space group. Mo(1) is bonded to four equivalent As(1) and three equivalent Te(1) atoms to form distorted MoTe3As4 hexagonal pyramids that share corners with three equivalent As(1)Te3Mo4 hexagonal pyramids, corners with six equivalent Mo(1)Te3As4 hexagonal pyramids, edges with three equivalent As(1)Te3Mo4 hexagonal pyramids, and edges with six equivalent Mo(1)Te3As4 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (2.82 Å) Mo(1)-As(1) bond length. All Mo(1)-Te(1) bond lengths are 2.69 Å. As(1) is bonded to four equivalent Mo(1) and three equivalent Te(1) atoms to form distorted AsTe3Mo4 hexagonal pyramids that share corners with three equivalent Mo(1)Te3As4 hexagonal pyramids, corners with six equivalent As(1)Te3Mo4 hexagonal pyramids, edges with three equivalent Mo(1)Te3As4 hexagonal pyramids, and edges with six equivalent As(1)Te3Mo4 hexagonal pyramids. All As(1)-Te(1) bond lengths are 2.69 Å. Te(1) is bonded in a hexagonal planar geometry to three equivalent Mo(1) and three equivalent As(1) atoms.