# generated using pymatgen
data_Ca9(FeN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55673099
_cell_length_b   4.92554825
_cell_length_c   7.82054845
_cell_angle_alpha   89.99999883
_cell_angle_beta   69.40594016
_cell_angle_gamma   75.06632951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca9(FeN4)2
_chemical_formula_sum   'Ca9 Fe2 N8'
_cell_volume   331.28957138
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.07613700  0.96193100  0.76563500  1.0
  Ca  Ca2  1  0.92386300  0.03806900  0.23436500  1.0
  Ca  Ca3  1  0.65362900  0.67318500  0.44852300  1.0
  Ca  Ca4  1  0.34637100  0.32681500  0.55147700  1.0
  Ca  Ca5  1  0.82408000  0.58796000  0.98375400  1.0
  Ca  Ca6  1  0.17592000  0.41204000  0.01624600  1.0
  Ca  Ca7  1  0.61197200  0.19401300  0.81888000  1.0
  Ca  Ca8  1  0.38802800  0.80598700  0.18112000  1.0
  Fe  Fe9  1  0.38703500  0.80648300  0.80087000  1.0
  Fe  Fe10  1  0.61296500  0.19351700  0.19913000  1.0
  N  N11  1  0.21832700  0.89083600  0.99898900  1.0
  N  N12  1  0.78167300  0.10916400  0.00101100  1.0
  N  N13  1  0.36387400  0.81806300  0.59137500  1.0
  N  N14  1  0.63612600  0.18193700  0.40862500  1.0
  N  N15  1  0.57324300  0.71337900  0.81057100  1.0
  N  N16  1  0.42675700  0.28662100  0.18942900  1.0
  N  N17  1  0.07278700  0.46360600  0.75307400  1.0
  N  N18  1  0.92721300  0.53639400  0.24692600  1.0