data_TaMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMo2Se
_chemical_formula_sum   'Ta1 Mo2 Se1'
_cell_volume   66.4
_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  Ta3  1  0.0  0.0  0.24  1.0
  Mo  Mo0  1  0.6  0.6  0.88  1.0
  Mo  Mo1  1  0.6  0.6  0.61  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaMo2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaMo2Se
_chemical_formula_sum   'Ta2 Mo4 Se2'
_cell_volume   132.79
_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  0.24  1.0
  Mo  Mo1  2  0.1  0.5  0.61  1.0
  Mo  Mo2  2  0.1  0.5  0.88  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Ta Mo Mo Se
Ta Mo Mo Se 0 3 o o o 1 2 o o o 1 3 + + + 
TaMo2Se crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a single-bond geometry to one Mo(2) and one Se(1) atom. The Ta(1)-Mo(2) bond length is 2.97 Å. The Ta(1)-Se(1) bond length is 1.58 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2) and four equivalent Se(1) atoms. The Mo(1)-Mo(2) bond length is 1.77 Å. There are a spread of Mo(1)-Se(1) bond distances ranging from 1.97-2.82 Å. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Ta(1) and one Mo(1) atom. Se(1) is bonded in a 1-coordinate geometry to one Ta(1) and four equivalent Mo(1) atoms.