The crystal structure described by ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Mn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with six equivalent Mn(1)Se4 tetrahedra and corners with six equivalent Zn(1)Se4 tetrahedra. Zn(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with six equivalent Mn(1)Se4 tetrahedra and corners with six equivalent Zn(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Mn(1) and three equivalent Zn(1) atoms to form SeMnZn3 tetrahedra that share corners with six equivalent Se(2)Mn3Zn tetrahedra and corners with six equivalent Se(1)MnZn3 tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Mn(1) and one Zn(1) atom to form SeMn3Zn tetrahedra that share corners with six equivalent Se(2)Mn3Zn tetrahedra and corners with six equivalent Se(1)MnZn3 tetrahedra. is represented by the CIF file [CIF]
data_MnZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.085
_cell_length_b   4.085
_cell_length_c   6.719
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.092
_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  0.333  0.667  0.497  1.0
  Zn  Zn1  1  0.667  0.333  0.999  1.0
  Se  Se2  1  0.333  0.667  0.118  1.0
  Se  Se3  1  0.667  0.333  0.634  1.0
[/CIF]
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The crystal structure described by ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. Mn(1) is bonded to one Se(1) and three equivalent Se(2) atoms to form MnSe4 tetrahedra that share corners with six equivalent Mn(1)Se4 tetrahedra and corners with six equivalent Zn(1)Se4 tetrahedra. Zn(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with six equivalent Mn(1)Se4 tetrahedra and corners with six equivalent Zn(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Mn(1) and three equivalent Zn(1) atoms to form SeMnZn3 tetrahedra that share corners with six equivalent Se(2)Mn3Zn tetrahedra and corners with six equivalent Se(1)MnZn3 tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Mn(1) and one Zn(1) atom to form SeMn3Zn tetrahedra that share corners with six equivalent Se(2)Mn3Zn tetrahedra and corners with six equivalent Se(1)MnZn3 tetrahedra. is represented by the CIF file [CIF]
data_MnZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.085
_cell_length_b   4.085
_cell_length_c   6.719
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.092
_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  0.333  0.667  0.497  1.0
  Zn  Zn1  1  0.667  0.333  0.999  1.0
  Se  Se2  1  0.333  0.667  0.118  1.0
  Se  Se3  1  0.667  0.333  0.634  1.0
[/CIF]
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