data_[Fe6As6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.7610]
_cell_length_b [7.6912]
_cell_length_c [4.3011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Fe3As3N]
_chemical_formula_sum '[Fe6 As6 N2]'
_cell_volume [653.7029]
_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
[
  Fe  Fe0  4  0.4376  0.1084  0.3268  1
  Fe  Fe1  2  0.5000  0.2837  0.7763  1
  As  As2  4  0.3795  0.1819  0.8355  1
  As  As3  2  0.5000  0.3956  0.2779  1
  N  N4  2  0.5000  0.0581  0.6690  1
]