data_MgTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   3.73
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   111.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTeSe2
_chemical_formula_sum   'Mg1 Te1 Se2'
_cell_volume   102.81
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.93  0.0  0.76  1.0
  Se  Se1  1  0.11  0.87  0.59  1.0
  Se  Se2  1  0.73  0.87  0.93  1.0

data_MgTeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.99
_cell_length_c   5.92
_cell_angle_alpha   111.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTeSe2
_chemical_formula_sum   'Mg1 Te1 Se2'
_cell_volume   102.81
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.07  0.24  1.0
  Se  Se2  1  0.13  0.27  0.07  1.0
  Se  Se3  1  0.13  0.89  0.41  1.0

Mg Te Se Se
Mg Te Se Se 0 3 - - - 0 1 - o - 1 2 + - o 
MgTeSe2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgTeSe2 cluster. Mg(1) is bonded in a distorted L-shaped geometry to one Te(1) and one Se(2) atom. The Mg(1)-Te(1) bond length is 1.34 Å. The Mg(1)-Se(2) bond length is 1.34 Å. Te(1) is bonded in a 3-coordinate geometry to one Mg(1), one Se(1), and one Se(2) atom. The Te(1)-Se(1) bond length is 1.68 Å. The Te(1)-Se(2) bond length is 1.71 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Te(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Mg(1) and one Te(1) atom.