data_[Ti8Re8N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0689]
_cell_length_b [9.0755]
_cell_length_c [5.3479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiReN3]
_chemical_formula_sum '[Ti8 Re8 N24]'
_cell_volume [478.9155]
_cell_formula_units_Z [8]
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
[
  Ti  Ti0  4  0.0000  0.0890  0.7500  1
  Ti  Ti1  4  0.0000  0.2488  0.2500  1
  Re  Re2  8  0.1926  0.4043  0.8148  1
  N  N3  8  0.1129  0.0899  0.1307  1
  N  N4  8  0.1132  0.2527  0.6187  1
  N  N5  8  0.1299  0.4216  0.1265  1
]