data_Cr2SiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2SiTe
_chemical_formula_sum   'Cr2 Si1 Te1'
_cell_volume   65.34
_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
  Cr  Cr0  1  0.0  0.0  0.96  1.0
  Cr  Cr1  1  0.08  0.0  0.64  1.0
  Si  Si2  1  0.0  0.0  0.3  1.0
  Te  Te3  1  0.08  0.0  0.38  1.0

data_Cr2SiTe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cr2SiTe
_chemical_formula_sum   'Cr2 Si1 Te1'
_cell_volume   65.38
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cr  Cr0  1  0.0  0.0  0.96  1.0
  Cr  Cr1  1  0.08  0.0  0.64  1.0
  Si  Si2  1  0.0  0.0  0.3  1.0
  Te  Te3  1  0.08  0.0  0.38  1.0

Cr Cr Si Te
Cr Cr Si Te 0 0 o + o 0 0 + o o 0 1 o o o 0 3 o o + 0 2 o o + 1 3 o o o 2 3 o o o 
Cr2SiTe crystallizes in the monoclinic Pm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Cr(2), four equivalent Cr(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing CrCr5Si octahedra. The corner-sharing octahedra are not tilted. The Cr(1)-Cr(2) bond length is 2.38 Å. All Cr(1)-Cr(1) bond lengths are 2.99 Å. The Cr(1)-Si(1) bond length is 2.51 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to one Cr(1) and one Te(1) atom. The Cr(2)-Te(1) bond length is 1.88 Å. Si(1) is bonded in a single-bond geometry to one Cr(1) and one Te(1) atom. The Si(1)-Te(1) bond length is 0.60 Å. Te(1) is bonded in a distorted single-bond geometry to one Cr(2) and one Si(1) atom.