# generated using pymatgen
data_Ca3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18103893
_cell_length_b   7.18103893
_cell_length_c   4.97741340
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3FeN3
_chemical_formula_sum   'Ca6 Fe2 N6'
_cell_volume   222.28432086
_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
  Ca  Ca0  1  0.27751971  0.91588525  0.75000000  1.0
  Ca  Ca1  1  0.63836654  0.72248029  0.75000000  1.0
  Ca  Ca2  1  0.08411475  0.36163346  0.75000000  1.0
  Ca  Ca3  1  0.72249905  0.08417383  0.25000000  1.0
  Ca  Ca4  1  0.36167578  0.27750095  0.25000000  1.0
  Ca  Ca5  1  0.91582617  0.63832422  0.25000000  1.0
  Fe  Fe6  1  0.33333300  0.66666700  0.25000000  1.0
  Fe  Fe7  1  0.66666700  0.33333300  0.75000000  1.0
  N  N8  1  0.30146099  0.89676777  0.25000000  1.0
  N  N9  1  0.59530677  0.69853901  0.25000000  1.0
  N  N10  1  0.10323223  0.40469323  0.25000000  1.0
  N  N11  1  0.69853848  0.10329976  0.75000000  1.0
  N  N12  1  0.40476229  0.30146152  0.75000000  1.0
  N  N13  1  0.89669924  0.59523771  0.75000000  1.0