data_MgTaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   132.82
_cell_angle_beta   132.82
_cell_angle_gamma   68.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaN2
_chemical_formula_sum   'Mg2 Ta2 N4'
_cell_volume   82.35
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.15  0.22  1.0
  Ta  Ta2  1  0.0  0.0  0.44  1.0
  Ta  Ta3  1  0.15  0.0  0.22  1.0
  N  N4  1  0.0  0.0  0.2  1.0
  N  N5  1  0.0  0.0  0.67  1.0
  N  N6  1  0.0  0.15  0.02  1.0
  N  N7  1  0.0  0.15  0.42  1.0

data_MgTaN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.38
_cell_angle_alpha   113.59
_cell_angle_beta   113.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaN2
_chemical_formula_sum   'Mg2 Ta2 N4'
_cell_volume   82.35
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.06  0.22  0.06  1.0
  Ta  Ta2  1  0.22  0.06  0.06  1.0
  Ta  Ta3  1  0.44  0.44  0.44  1.0
  N  N4  1  0.2  0.2  0.2  1.0
  N  N5  1  0.26  0.42  0.26  1.0
  N  N6  1  0.67  0.67  0.67  1.0
  N  N7  1  0.87  0.02  0.87  1.0

Mg Mg Ta Ta N N N N
Mg Mg Ta Ta N N N N 0 6 o o o 0 1 o o o 0 3 o o o 1 4 o o o 1 3 o o o 2 7 o o o 2 5 o o o 3 4 o o o 4 7 o o o 5 6 o o + 