data_TiMnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnN2
_chemical_formula_sum   'Ti1 Mn1 N2'
_cell_volume   37.41
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.53  1.0
  N  N2  1  0.46  0.84  0.75  1.0
  N  N3  1  0.0  0.69  0.31  1.0

data_TiMnN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnN2
_chemical_formula_sum   'Ti1 Mn1 N2'
_cell_volume   37.41
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.53  1.0
  N  N2  1  0.0  0.69  0.31  1.0
  N  N3  1  0.46  0.84  0.75  1.0

Ti Mn N N
Ti Mn N N 0 2 - - - 0 2 o - - 0 3 o - o 1 3 o - o 1 2 o - o 1 2 - - o 
TiMnN2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. There is one shorter (1.81 Å) and one longer (2.55 Å) Ti(1)-N(2) bond length. There are a spread of Ti(1)-N(1) bond distances ranging from 1.89-2.49 Å. Mn(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. There is one shorter (1.44 Å) and one longer (2.29 Å) Mn(1)-N(2) bond length. There are a spread of Mn(1)-N(1) bond distances ranging from 1.79-2.41 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Mn(1) atoms. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Ti(1) and two equivalent Mn(1) atoms.