data_Mg2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   60.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaN3
_chemical_formula_sum   'Mg4 Ta2 N6'
_cell_volume   161.99
_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  0.46  0.96  0.24  1.0
  Mg  Mg1  1  0.73  0.96  0.24  1.0
  Mg  Mg2  1  0.73  0.04  0.59  1.0
  Mg  Mg3  1  0.46  0.04  0.59  1.0
  Ta  Ta4  1  0.1  1.0  0.24  1.0
  Ta  Ta5  1  0.1  0.0  0.58  1.0
  N  N6  1  0.51  0.06  0.04  1.0
  N  N7  1  0.68  0.06  0.04  1.0
  N  N8  1  0.68  0.94  0.7  1.0
  N  N9  1  0.51  0.94  0.7  1.0
  N  N10  1  0.1  0.9  0.92  1.0
  N  N11  1  0.1  0.1  0.57  1.0

data_Mg2TaN3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.32
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   119.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaN3
_chemical_formula_sum   'Mg4 Ta2 N6'
_cell_volume   161.99
_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  0.41  0.46  0.96  1.0
  Mg  Mg1  1  0.41  0.73  0.96  1.0
  Mg  Mg2  1  0.76  0.46  0.04  1.0
  Mg  Mg3  1  0.76  0.73  0.04  1.0
  Ta  Ta4  1  0.42  0.1  1.0  1.0
  Ta  Ta5  1  0.76  0.1  0.0  1.0
  N  N6  1  0.08  0.1  0.1  1.0
  N  N7  1  0.3  0.51  0.06  1.0
  N  N8  1  0.3  0.68  0.06  1.0
  N  N9  1  0.43  0.1  0.9  1.0
  N  N10  1  0.96  0.51  0.94  1.0
  N  N11  1  0.96  0.68  0.94  1.0

Mg Mg Mg Mg Ta Ta N N N N N N
(MgN)2TaN crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four iminomagnesium molecules and one TaN cluster. In the TaN cluster, there are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one N(5) atom. The Ta(1)-N(5) bond length is 1.81 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one N(5) and one N(6) atom. The Ta(2)-N(5) bond length is 1.89 Å. The Ta(2)-N(6) bond length is 0.59 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. In the second N site, N(6) is bonded in a single-bond geometry to one Ta(2) atom.