data_Mn2ZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   137.72
_cell_angle_beta   137.72
_cell_angle_gamma   61.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnSe
_chemical_formula_sum   'Mn2 Zn1 Se1'
_cell_volume   61.76
_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  0.86  0.22  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.45  1.0
  Se  Se2  1  0.86  0.0  0.22  1.0

data_Mn2ZnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   5.17
_cell_angle_alpha   111.14
_cell_angle_beta   111.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnSe
_chemical_formula_sum   'Mn2 Zn1 Se1'
_cell_volume   61.76
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.64  0.86  0.64  1.0
  Zn  Zn2  1  0.55  0.0  0.55  1.0
  Se  Se3  1  0.78  0.0  0.64  1.0

Mn Mn Zn Se
Mn Mn Zn Se 0 2 o + o 0 3 - + o 0 1 o + o 1 3 - o o 2 3 - o o 
Mn2ZnSe is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mn2ZnSe cluster. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one Zn(1) and one Se(1) atom. The Mn(1)-Zn(1) bond length is 0.79 Å. The Mn(1)-Se(1) bond length is 0.72 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Se(1) atom. The Mn(2)-Se(1) bond length is 1.74 Å. Zn(1) is bonded in a 2-coordinate geometry to one Mn(1) and one Se(1) atom. The Zn(1)-Se(1) bond length is 0.79 Å. Se(1) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(2), and one Zn(1) atom.