data_[Lu6Fe4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6874]
_cell_length_b [3.6874]
_cell_length_c [18.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Lu3(FeN3)2]
_chemical_formula_sum '[Lu6 Fe4 N12]'
_cell_volume [249.4977]
_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
[
  Lu  Lu0  4  0.0000  0.0000  0.1777  1
  Lu  Lu1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.0000  0.0000  0.3964  1
  N  N3  8  0.0000  0.5000  0.0838  1
  N  N4  4  0.0000  0.0000  0.2989  1
]