data_Zn2Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   136.15
_cell_angle_beta   136.15
_cell_angle_gamma   63.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Te2Se
_chemical_formula_sum   'Zn2 Te2 Se1'
_cell_volume   123.96
_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
  Zn  Zn3  1  0.0  0.0  0.63  1.0
  Zn  Zn4  1  0.0  0.0  0.23  1.0
  Te  Te1  1  0.0  0.39  0.72  1.0
  Te  Te2  1  0.39  0.0  0.72  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Zn2Te2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   121.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2Te2Se
_chemical_formula_sum   'Zn4 Te4 Se2'
_cell_volume   247.92
_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
  Zn  Zn0  2  0.27  0.5  0.77  1.0
  Zn  Zn1  2  0.37  0.0  0.37  1.0
  Te  Te2  4  0.48  0.19  0.67  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Zn Zn Te Te Se
Zn Zn Te Te Se 0 2 o o o 0 3 o o o 0 1 o o o 0 4 o o + 1 4 o o o 1 2 o o o 1 3 o o o 
Zn2Te2Se crystallizes in the monoclinic Cm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to two equivalent Te(1) and one Se(1) atom. Both Zn(1)-Te(1) bond lengths are 2.13 Å. The Zn(1)-Se(1) bond length is 2.35 Å. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to four equivalent Te(1) and one Se(1) atom. There are two shorter (2.16 Å) and two longer (2.75 Å) Zn(2)-Te(1) bond lengths. The Zn(2)-Se(1) bond length is 1.48 Å. Te(1) is bonded in a 4-coordinate geometry to one Zn(1), two equivalent Zn(2), and one Se(1) atom. The Te(1)-Se(1) bond length is 2.89 Å. Se(1) is bonded in a 2-coordinate geometry to one Zn(1), one Zn(2), and two equivalent Te(1) atoms.