data_[Y24Cu12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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 [10.3770]
_cell_length_b [5.9736]
_cell_length_c [14.8391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2CuN]
_chemical_formula_sum '[Y24 Cu12 N12]'
_cell_volume [893.9443]
_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
[
  Y  Y0  8  0.0459  0.4187  0.3944  1
  Y  Y1  8  0.1137  0.0862  0.5905  1
  Y  Y2  8  0.2214  0.0815  0.9094  1
  Cu  Cu3  8  0.2327  0.3496  0.7500  1
  Cu  Cu4  4  0.0000  0.0700  0.7500  1
  N  N5  8  0.0812  0.2564  1.0000  1
  N  N6  4  0.2500  0.2500  0.5000  1
]