data_[Lu24Cu12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0085]
_cell_length_b [5.7509]
_cell_length_c [14.6224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Lu2CuN]
_chemical_formula_sum '[Lu24 Cu12 N12]'
_cell_volume [818.8375]
_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  0.0458  0.4197  0.8943  1
  Lu  Lu1  8  0.1139  0.0863  0.0901  1
  Lu  Lu2  8  0.2217  0.0812  0.4096  1
  Cu  Cu3  8  0.2206  0.3621  0.2499  1
  Cu  Cu4  4  0.0000  0.0569  0.2500  1
  N  N5  8  0.0818  0.2552  0.5001  1
  N  N6  4  0.2500  0.2500  0.0000  1
]