data_MgTa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa2Mo
_chemical_formula_sum   'Mg1 Ta2 Mo1'
_cell_volume   72.4
_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
  Mg  Mg0  1  0.0  0.0  0.79  1.0
  Ta  Ta2  1  0.0  0.0  0.43  1.0
  Ta  Ta3  1  0.38  0.38  0.31  1.0
  Mo  Mo1  1  0.38  0.38  0.09  1.0

data_MgTa2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTa2Mo
_chemical_formula_sum   'Mg2 Ta4 Mo2'
_cell_volume   144.81
_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
  Mg  Mg0  2  0.0  0.0  0.79  1.0
  Ta  Ta1  2  0.0  0.0  0.43  1.0
  Ta  Ta2  2  0.38  0.0  0.31  1.0
  Mo  Mo3  2  0.38  0.0  0.09  1.0

Mg Ta Ta Mo
Mg Ta Ta Mo 0 0 + o o 0 0 o + o 0 3 o o + 1 2 - o o 1 2 o - o 1 2 o o o 2 3 o o o 
MgTa2Mo crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to four equivalent Mg(1), one Ta(1), and three equivalent Mo(1) atoms. All Mg(1)-Mg(1) bond lengths are 2.77 Å. The Mg(1)-Ta(1) bond length is 3.40 Å. There is one shorter (3.20 Å) and two longer (3.47 Å) Mg(1)-Mo(1) bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent Ta(1), and four equivalent Ta(2) atoms. All Ta(1)-Ta(1) bond lengths are 2.77 Å. There are a spread of Ta(1)-Ta(2) bond distances ranging from 1.93-2.70 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to four equivalent Ta(1) and one Mo(1) atom. The Ta(2)-Mo(1) bond length is 2.02 Å. Mo(1) is bonded in a single-bond geometry to three equivalent Mg(1) and one Ta(2) atom.