data_SiTe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   152.45
_cell_angle_beta   141.54
_cell_angle_gamma   47.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2Mo
_chemical_formula_sum   'Si1 Te2 Mo1'
_cell_volume   93.2
_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
  Si  Si1  1  0.0  0.0  0.37  1.0
  Te  Te2  1  0.64  0.0  0.45  1.0
  Te  Te3  1  0.0  0.0  0.91  1.0
  Mo  Mo0  1  0.64  0.0  0.12  1.0

data_SiTe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.53
_cell_length_c   6.88
_cell_angle_alpha   109.23
_cell_angle_beta   103.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2Mo
_chemical_formula_sum   'Si1 Te2 Mo1'
_cell_volume   93.2
_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
  Si  Si0  1  0.63  0.63  0.63  1.0
  Te  Te1  1  0.09  0.09  0.09  1.0
  Te  Te2  1  0.19  0.55  0.19  1.0
  Mo  Mo3  1  0.51  0.88  0.51  1.0

Si Te Te Mo
MoSiTe2 crystallizes in the triclinic P1 space group. Mo(1) is bonded in a distorted single-bond geometry to one Si(1), one Te(1), and one Te(2) atom. The Mo(1)-Si(1) bond length is 1.58 Å. The Mo(1)-Te(1) bond length is 2.23 Å. The Mo(1)-Te(2) bond length is 3.35 Å. Si(1) is bonded in a single-bond geometry to one Mo(1) and one Te(2) atom. The Si(1)-Te(2) bond length is 3.15 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 2-coordinate geometry to one Mo(1) and two equivalent Te(2) atoms. There is one shorter (1.97 Å) and one longer (2.74 Å) Te(1)-Te(2) bond length. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to one Mo(1), one Si(1), two equivalent Te(1), and two equivalent Te(2) atoms. Both Te(2)-Te(2) bond lengths are 3.27 Å.