# generated using pymatgen
data_Ca6FeN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22117356
_cell_length_b   6.22120106
_cell_length_c   12.21743397
_cell_angle_alpha   90.00004216
_cell_angle_beta   89.99999507
_cell_angle_gamma   119.99869735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6FeN5
_chemical_formula_sum   'Ca12 Fe2 N10'
_cell_volume   409.50846868
_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  -0.00000034  0.39717234  0.87943792  1.0
  Ca  Ca1  1  0.60283021  0.60283026  0.87943717  1.0
  Ca  Ca2  1  0.60282296  0.00000080  0.12058196  1.0
  Ca  Ca3  1  0.39717336  -0.00000055  0.62056234  1.0
  Ca  Ca4  1  0.39717403  0.39717379  0.37941654  1.0
  Ca  Ca5  1  0.60282238  0.00000067  0.37941765  1.0
  Ca  Ca6  1  0.39717340  0.39717335  0.12058324  1.0
  Ca  Ca7  1  0.00000074  0.60282382  0.12058215  1.0
  Ca  Ca8  1  -0.00000050  0.39717235  0.62056256  1.0
  Ca  Ca9  1  0.60282972  0.60282972  0.62056347  1.0
  Ca  Ca10  1  0.39717353  -0.00000031  0.87943831  1.0
  Ca  Ca11  1  0.00000081  0.60282347  0.37941729  1.0
  Fe  Fe12  1  0.00000991  0.00000699  0.75000033  1.0
  Fe  Fe13  1  0.99998958  -0.00000790  0.24999992  1.0
  N  N14  1  0.71198748  -0.00000879  0.75000064  1.0
  N  N15  1  0.28800995  0.28801272  0.75000060  1.0
  N  N16  1  0.28801736  0.00001051  0.24999903  1.0
  N  N17  1  0.66666715  0.33333215  0.49999080  1.0
  N  N18  1  0.33333297  0.66666793  0.00000931  1.0
  N  N19  1  0.33333295  0.66666785  0.49999075  1.0
  N  N20  1  0.66666722  0.33333225  0.00000935  1.0
  N  N21  1  0.71198260  0.71197984  0.24999951  1.0
  N  N22  1  0.00001293  0.28802077  0.24999848  1.0
  N  N23  1  -0.00001141  0.71198496  0.75000067  1.0