data_[Ca8Fe4N8]
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 [Pnma]
_cell_length_a [6.2526]
_cell_length_b [4.9146]
_cell_length_c [9.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2FeN2]
_chemical_formula_sum '[Ca8 Fe4 N8]'
_cell_volume [306.6020]
_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
[
  Ca  Ca0  4  0.0530  0.7500  0.6980  1
  Ca  Ca1  4  0.1659  0.7500  0.0557  1
  Fe  Fe2  4  0.2218  0.7500  0.3456  1
  N  N3  4  0.0430  0.2500  0.7360  1
  N  N4  4  0.2074  0.2500  0.0185  1
]