data_[Ca18Fe4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6299]
_cell_length_b [4.9277]
_cell_length_c [7.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca9(FeN4)2]
_chemical_formula_sum '[Ca18 Fe4 N16]'
_cell_volume [663.5435]
_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  4  0.0384  0.0000  0.2373  1.0
  Ca  Ca1  4  0.0867  0.5000  0.9853  1.0
  Ca  Ca2  4  0.1737  0.5000  0.4517  1.0
  Ca  Ca3  4  0.1954  0.0000  0.8218  1.0
  Ca  Ca4  2  0.0000  0.5000  0.5000  1.0
  Fe  Fe5  4  0.1915  0.0000  0.1991  1.0
  N  N6  4  0.0373  0.5000  0.2479  1.0
  N  N7  4  0.1077  0.0000  0.9991  1.0
  N  N8  4  0.1816  0.0000  0.4120  1.0
  N  N9  4  0.2173  0.5000  0.8161  1.0
]