data_Mg2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrSe
_chemical_formula_sum   'Mg2 Ir1 Se1'
_cell_volume   68.18
_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  Mg1  1  0.47  0.24  0.65  1.0
  Mg  Mg2  1  0.47  0.76  0.65  1.0
  Ir  Ir0  1  0.94  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Mg2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   100.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrSe
_chemical_formula_sum   'Mg2 Ir1 Se1'
_cell_volume   68.18
_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  0.65  0.47  0.24  1.0
  Mg  Mg1  1  0.65  0.47  0.76  1.0
  Ir  Ir2  1  0.0  0.94  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Mg Mg Ir Se
Mg2IrSe crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 1-coordinate geometry to two equivalent Mg(2) and one Se(1) atom. There is one shorter (2.22 Å) and one longer (2.37 Å) Mg(1)-Mg(2) bond length. The Mg(1)-Se(1) bond length is 2.52 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ir(1), and one Se(1) atom. There is one shorter (2.52 Å) and one longer (3.10 Å) Mg(2)-Ir(1) bond length. The Mg(2)-Se(1) bond length is 2.84 Å. Ir(1) is bonded in a single-bond geometry to two equivalent Mg(2) and one Se(1) atom. The Ir(1)-Se(1) bond length is 0.27 Å. Se(1) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(2), and one Ir(1) atom.