data_Ta2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SiMo
_chemical_formula_sum   'Ta2 Si1 Mo1'
_cell_volume   64.81
_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
  Ta  Ta2  1  0.78  0.78  0.78  1.0
  Ta  Ta3  1  0.19  0.19  0.19  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.59  0.59  0.59  1.0

data_Ta2SiMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta2SiMo
_chemical_formula_sum   'Ta6 Si3 Mo3'
_cell_volume   194.44
_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
  Ta  Ta0  3  0.0  0.0  0.22  1.0
  Ta  Ta1  3  0.0  0.0  0.81  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.41  1.0

Ta Ta Si Mo
Ta Ta Si Mo 0 3 o o o 0 1 o + + 0 1 + o + 0 1 + + o 0 2 + + + 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - o 2 3 - o - 2 3 o - - 
Ta2MoSi crystallizes in the trigonal R3m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted linear geometry to one Mo(1) and one Si(1) atom. The Ta(1)-Mo(1) bond length is 2.08 Å. The Ta(1)-Si(1) bond length is 2.40 Å. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Si(1) atom. All Ta(2)-Mo(1) bond lengths are 2.72 Å. The Ta(2)-Si(1) bond length is 2.08 Å. Mo(1) is bonded in a 1-coordinate geometry to one Ta(1) and three equivalent Ta(2) atoms. Si(1) is bonded in a 2-coordinate geometry to one Ta(1) and one Ta(2) atom.