# generated using pymatgen
data_TiFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94439745
_cell_length_b   2.94439745
_cell_length_c   9.31508061
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeN2
_chemical_formula_sum   'Ti2 Fe2 N4'
_cell_volume   69.93750180
_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
  Ti  Ti0  1  0.66666700  0.33333300  0.25000000  1
  Ti  Ti1  1  0.33333300  0.66666700  0.75000000  1
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1
  Fe  Fe3  1  0.00000000  0.00000000  0.50000000  1
  N  N4  1  0.66666700  0.33333300  0.88740800  1
  N  N5  1  0.33333300  0.66666700  0.11259200  1
  N  N6  1  0.33333300  0.66666700  0.38740800  1
  N  N7  1  0.66666700  0.33333300  0.61259200  1
