data_[Lu24Fe12N12]
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 [C2/c]
_cell_length_a [9.8524]
_cell_length_b [5.6721]
_cell_length_c [14.4931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Lu2FeN]
_chemical_formula_sum '[Lu24 Fe12 N12]'
_cell_volume [787.4550]
_cell_formula_units_Z [12]
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  8  0.0430  0.4190  0.8863  1
  Lu  Lu1  8  0.1143  0.0864  0.0908  1
  Lu  Lu2  8  0.2207  0.9186  0.9093  1
  Fe  Fe3  8  0.2416  0.3399  0.2496  1
  Fe  Fe4  4  0.0000  0.0815  0.2500  1
  N  N5  8  0.0810  0.2573  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]