data_Mn2ZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnSe
_chemical_formula_sum   'Mn2 Zn1 Se1'
_cell_volume   60.3
_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  0.4  0.71  0.58  1.0
  Mn  Mn1  1  0.4  0.29  0.58  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.8  0.0  0.0  1.0

data_Mn2ZnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   101.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnSe
_chemical_formula_sum   'Mn2 Zn1 Se1'
_cell_volume   60.3
_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  0.58  0.4  0.29  1.0
  Mn  Mn1  1  0.58  0.4  0.71  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  -0.0  0.8  0.0  1.0

Mn Mn Zn Se
Mn2ZnSe crystallizes in the triclinic P1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(2) and two equivalent Se(1) atoms. There is one shorter (1.87 Å) and one longer (2.55 Å) Mn(1)-Mn(2) bond length. There is one shorter (2.37 Å) and one longer (2.67 Å) Mn(1)-Se(1) bond length. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent Mn(1), two equivalent Zn(1), and two equivalent Se(1) atoms. There is one shorter (2.37 Å) and one longer (2.67 Å) Mn(2)-Zn(1) bond length. There is one shorter (2.72 Å) and one longer (2.98 Å) Mn(2)-Se(1) bond length. Zn(1) is bonded in a single-bond geometry to two equivalent Mn(2) and one Se(1) atom. The Zn(1)-Se(1) bond length is 0.91 Å. Se(1) is bonded in a distorted single-bond geometry to two equivalent Mn(1), two equivalent Mn(2), and one Zn(1) atom.