# generated using pymatgen
data_CrFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12143557
_cell_length_b   5.12917731
_cell_length_c   4.89092008
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2N3
_chemical_formula_sum   'Cr4 Fe8 N12'
_cell_volume   228.82394753
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.67019700  0.00000000  0.02631100  1
  Cr  Cr1  1  0.32980300  0.00000000  0.52631100  1
  Cr  Cr2  1  0.17019700  0.50000000  0.02631100  1
  Cr  Cr3  1  0.82980300  0.50000000  0.52631100  1
  Fe  Fe4  1  0.69289300  0.68909600  0.97571700  1
  Fe  Fe5  1  0.19289300  0.81090400  0.97571700  1
  Fe  Fe6  1  0.80710700  0.81090400  0.47571700  1
  Fe  Fe7  1  0.30710700  0.68909600  0.47571700  1
  Fe  Fe8  1  0.19289300  0.18909600  0.97571700  1
  Fe  Fe9  1  0.69289300  0.31090400  0.97571700  1
  Fe  Fe10  1  0.30710700  0.31090400  0.47571700  1
  Fe  Fe11  1  0.80710700  0.18909600  0.47571700  1
  N  N12  1  0.64286000  0.64762200  0.34496500  1
  N  N13  1  0.14286000  0.85237800  0.34496500  1
  N  N14  1  0.85714000  0.85237800  0.84496500  1
  N  N15  1  0.35714000  0.64762200  0.84496500  1
  N  N16  1  0.67118400  0.00000000  0.40432500  1
  N  N17  1  0.32881600  0.00000000  0.90432500  1
  N  N18  1  0.14286000  0.14762200  0.34496500  1
  N  N19  1  0.64286000  0.35237800  0.34496500  1
  N  N20  1  0.35714000  0.35237800  0.84496500  1
  N  N21  1  0.85714000  0.14762200  0.84496500  1
  N  N22  1  0.17118400  0.50000000  0.40432500  1
  N  N23  1  0.82881600  0.50000000  0.90432500  1
