data_MgZnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnSe3
_chemical_formula_sum   'Mg2 Zn2 Se6'
_cell_volume   215.2
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.82  0.63  0.53  1.0
  Mg  Mg1  1  0.82  0.37  0.18  1.0
  Zn  Zn8  1  0.0  0.0  0.0  1.0
  Zn  Zn9  1  0.0  0.0  0.35  1.0
  Se  Se2  1  0.82  0.69  0.53  1.0
  Se  Se3  1  0.82  0.31  0.18  1.0
  Se  Se4  1  0.45  0.23  0.53  1.0
  Se  Se5  1  0.2  0.77  0.18  1.0
  Se  Se6  1  0.2  0.23  0.53  1.0
  Se  Se7  1  0.45  0.77  0.18  1.0

data_MgZnSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   114.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnSe3
_chemical_formula_sum   'Mg2 Zn2 Se6'
_cell_volume   215.2
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.18  0.82  0.37  1.0
  Mg  Mg1  1  0.53  0.82  0.63  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.35  0.0  0.0  1.0
  Se  Se4  1  0.18  0.2  0.77  1.0
  Se  Se5  1  0.18  0.45  0.77  1.0
  Se  Se6  1  0.18  0.82  0.31  1.0
  Se  Se7  1  0.53  0.2  0.23  1.0
  Se  Se8  1  0.53  0.45  0.23  1.0
  Se  Se9  1  0.53  0.82  0.69  1.0

Mg Mg Zn Zn Se Se Se Se Se Se
MgZnSe3 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Se(1), one Se(3), and one Se(4) atom. The Mg(1)-Se(1) bond length is 0.46 Å. The Mg(1)-Se(3) bond length is 2.98 Å. The Mg(1)-Se(4) bond length is 2.93 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Se(2), one Se(3), and one Se(4) atom. The Mg(2)-Se(2) bond length is 0.46 Å. The Mg(2)-Se(3) bond length is 2.93 Å. The Mg(2)-Se(4) bond length is 2.98 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one Zn(2), one Se(1), one Se(2), one Se(4), and one Se(5) atom. The Zn(1)-Zn(2) bond length is 1.65 Å. The Zn(1)-Se(1) bond length is 3.00 Å. The Zn(1)-Se(2) bond length is 3.05 Å. The Zn(1)-Se(4) bond length is 2.67 Å. The Zn(1)-Se(5) bond length is 2.76 Å. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one Zn(1), one Se(1), one Se(4), and one Se(5) atom. The Zn(2)-Se(1) bond length is 2.17 Å. The Zn(2)-Se(4) bond length is 2.67 Å. The Zn(2)-Se(5) bond length is 1.82 Å. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Mg(1), one Zn(1), and one Zn(2) atom. In the second Se site, Se(2) is bonded in a single-bond geometry to one Mg(2) and one Zn(1) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one Se(5) atom. The Se(3)-Se(5) bond length is 1.77 Å. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), one Zn(1), one Zn(2), and one Se(6) atom. The Se(4)-Se(6) bond length is 1.77 Å. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(2), and one Se(3) atom. In the sixth Se site, Se(6) is bonded in a single-bond geometry to one Se(4) atom.