data_Ta2MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2MoC
_chemical_formula_sum   'Ta2 Mo1 C1'
_cell_volume   60.24
_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  0.0  0.0  0.13  1.0
  Ta  Ta3  1  0.57  0.57  0.93  1.0
  Mo  Mo1  1  0.57  0.57  0.45  1.0
  C  C0  1  0.0  0.0  0.7  1.0

data_Ta2MoC
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2MoC
_chemical_formula_sum   'Ta4 Mo2 C2'
_cell_volume   120.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Ta0  2  0.0  0.0  0.13  1.0
  Ta  Ta1  2  0.07  0.5  0.93  1.0
  Mo  Mo2  2  0.07  0.5  0.45  1.0
  C  C3  2  0.0  0.0  0.7  1.0

Ta Ta Mo C
Ta Ta Mo C 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
Ta2MoC crystallizes in the monoclinic Cm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 9-coordinate geometry to four equivalent Ta(2), four equivalent Mo(1), and one C(1) atom. There are a spread of Ta(1)-Ta(2) bond distances ranging from 2.29-2.80 Å. There are a spread of Ta(1)-Mo(1) bond distances ranging from 2.76-3.19 Å. The Ta(1)-C(1) bond length is 2.66 Å. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to four equivalent Ta(1), one Mo(1), and four equivalent C(1) atoms. The Ta(2)-Mo(1) bond length is 2.92 Å. There are a spread of Ta(2)-C(1) bond distances ranging from 2.39-2.88 Å. Mo(1) is bonded in a 9-coordinate geometry to one Ta(2), four equivalent Ta(1), and four equivalent C(1) atoms. There are a spread of Mo(1)-C(1) bond distances ranging from 2.44-2.92 Å. C(1) is bonded in a 9-coordinate geometry to one Ta(1), four equivalent Ta(2), and four equivalent Mo(1) atoms.