data_[Re6N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3027]
_cell_length_b [2.7692]
_cell_length_c [5.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Re3N4]
_chemical_formula_sum '[Re6 N8]'
_cell_volume [147.5255]
_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
[
  Re  Re0  4  0.2313  0.5000  0.6946  1
  Re  Re1  2  0.0000  0.0000  0.0000  1
  N  N2  4  0.1103  0.0000  0.4244  1
  N  N3  4  0.1382  0.5000  0.9737  1
]