data_MnZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   3.73
_cell_angle_alpha   90.84
_cell_angle_beta   90.84
_cell_angle_gamma   32.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZnSe2
_chemical_formula_sum   'Mn1 Zn1 Se2'
_cell_volume   78.8
_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
  Mn  Mn0  1  0.47  0.0  0.25  1.0
  Zn  Zn3  1  0.22  0.0  0.42  1.0
  Se  Se1  1  0.6  0.0  0.28  1.0
  Se  Se2  1  0.66  0.0  0.38  1.0

data_MnZnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.73
_cell_length_c   6.27
_cell_angle_alpha   90.84
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZnSe2
_chemical_formula_sum   'Mn1 Zn1 Se2'
_cell_volume   78.8
_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
  Mn  Mn0  1  0.0  0.25  0.47  1.0
  Zn  Zn1  1  0.0  0.42  0.22  1.0
  Se  Se2  1  0.0  0.28  0.6  1.0
  Se  Se3  1  0.0  0.38  0.66  1.0

Mn Zn Se Se
Mn Zn Se Se 0 2 o o o 0 1 o o o 2 3 o o o 
ZnMnSe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZnMnSe2 cluster. Mn(1) is bonded in a single-bond geometry to one Zn(1) and one Se(1) atom. The Mn(1)-Zn(1) bond length is 1.71 Å. The Mn(1)-Se(1) bond length is 0.79 Å. Zn(1) is bonded in a single-bond geometry to one Mn(1) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Mn(1) and one Se(2) atom. The Se(1)-Se(2) bond length is 0.55 Å. In the second Se site, Se(2) is bonded in a single-bond geometry to one Se(1) atom.