data_Te6Mo7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.31
_cell_length_b   12.31
_cell_length_c   12.31
_cell_angle_alpha   25.5
_cell_angle_beta   25.5
_cell_angle_gamma   25.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te6Mo7
_chemical_formula_sum   'Te6 Mo7'
_cell_volume   304.59
_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  Te7  1  0.0  0.0  0.27  1.0
  Te  Te8  1  0.0  0.0  0.44  1.0
  Te  Te9  1  0.0  0.0  0.08  1.0
  Te  Te10  1  0.0  0.0  0.64  1.0
  Te  Te11  1  0.0  0.0  0.88  1.0
  Te  Te12  1  0.0  0.0  0.84  1.0
  Mo  Mo0  1  0.64  0.78  0.37  1.0
  Mo  Mo1  1  0.0  0.43  0.37  1.0
  Mo  Mo2  1  0.36  0.78  0.37  1.0
  Mo  Mo3  1  0.36  0.22  0.35  1.0
  Mo  Mo4  1  0.64  0.22  0.35  1.0
  Mo  Mo5  1  0.0  0.57  0.35  1.0
  Mo  Mo6  1  0.0  0.0  0.0  1.0

data_Te6Mo7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   12.31
_cell_angle_alpha   77.25
_cell_angle_beta   77.25
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te6Mo7
_chemical_formula_sum   'Te6 Mo7'
_cell_volume   304.59
_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  Te0  1  0.0  0.12  0.88  1.0
  Te  Te1  1  0.0  0.16  0.84  1.0
  Te  Te2  1  0.0  0.36  0.64  1.0
  Te  Te3  1  0.0  0.56  0.44  1.0
  Te  Te4  1  0.0  0.73  0.27  1.0
  Te  Te5  1  0.0  0.92  0.08  1.0
  Mo  Mo6  1  0.0  0.0  0.0  1.0
  Mo  Mo7  1  0.22  0.63  0.51  1.0
  Mo  Mo8  1  0.22  0.63  0.79  1.0
  Mo  Mo9  1  0.43  0.65  0.92  1.0
  Mo  Mo10  1  0.57  0.63  0.8  1.0
  Mo  Mo11  1  0.78  0.65  0.21  1.0
  Mo  Mo12  1  0.78  0.65  0.93  1.0

Te Te Te Te Te Te Mo Mo Mo Mo Mo Mo Mo
Te Te Te Te Te Te Mo Mo Mo Mo Mo Mo Mo 0 10 - o o 0 1 o o o 1 8 o - o 1 3 o o o 2 12 o o o 3 8 o - o 3 7 o o o 3 5 o o o 4 5 o o o 6 7 + o o 6 11 + o o 7 11 o o o 7 9 o o o 9 11 o o o 
Mo7Te6 crystallizes in the triclinic P1 space group. There are seven inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(6), one Te(4), one Te(5), and two equivalent Te(6) atoms. The Mo(1)-Mo(2) bond length is 1.94 Å. The Mo(1)-Mo(3) bond length is 3.46 Å. The Mo(1)-Mo(4) bond length is 2.52 Å. The Mo(1)-Mo(6) bond length is 2.21 Å. The Mo(1)-Te(4) bond length is 3.33 Å. The Mo(1)-Te(5) bond length is 2.67 Å. There is one shorter (2.65 Å) and one longer (3.23 Å) Mo(1)-Te(6) bond length. In the second Mo site, Mo(2) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(4), one Mo(6), and one Te(4) atom. The Mo(2)-Mo(4) bond length is 2.21 Å. The Mo(2)-Mo(6) bond length is 1.55 Å. The Mo(2)-Te(4) bond length is 2.70 Å. In the third Mo site, Mo(3) is bonded in a 2-coordinate geometry to one Mo(1), one Te(2), and one Te(4) atom. The Mo(3)-Te(2) bond length is 1.81 Å. The Mo(3)-Te(4) bond length is 2.43 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(6), and one Te(5) atom. The Mo(4)-Mo(6) bond length is 1.94 Å. The Mo(4)-Te(5) bond length is 2.65 Å. In the fifth Mo site, Mo(5) is bonded in a 2-coordinate geometry to one Te(1) and one Te(3) atom. The Mo(5)-Te(1) bond length is 1.81 Å. The Mo(5)-Te(3) bond length is 2.43 Å. In the sixth Mo site, Mo(6) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the seventh Mo site, Mo(7) is bonded in a linear geometry to one Te(3) and one Te(5) atom. The Mo(7)-Te(3) bond length is 0.99 Å. The Mo(7)-Te(5) bond length is 1.53 Å. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(5), one Te(2), and one Te(3) atom. The Te(1)-Te(2) bond length is 2.11 Å. The Te(1)-Te(3) bond length is 2.37 Å. In the second Te site, Te(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(3), one Te(1), and one Te(4) atom. The Te(2)-Te(4) bond length is 2.37 Å. In the third Te site, Te(3) is bonded in a single-bond geometry to one Mo(5), one Mo(7), and one Te(1) atom. In the fourth Te site, Te(4) is bonded in a distorted trigonal bipyramidal geometry to one Mo(1), one Mo(2), one Mo(3), one Te(2), and one Te(6) atom. The Te(4)-Te(6) bond length is 2.52 Å. In the fifth Te site, Te(5) is bonded in a distorted linear geometry to one Mo(1), one Mo(4), one Mo(7), and one Te(6) atom. The Te(5)-Te(6) bond length is 0.42 Å. In the sixth Te site, Te(6) is bonded in a single-bond geometry to two equivalent Mo(1), one Te(4), and one Te(5) atom.