data_[Ru6Se6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.8422]
_cell_length_b [19.6348]
_cell_length_c [7.5432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ru3Se3N]
_chemical_formula_sum '[Ru6 Se6 N2]'
_cell_volume [730.3702]
_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
[
  Ru  Ru0  2  0.1105  0.4340  0.6682  1
  Ru  Ru1  2  0.3872  0.4920  0.5132  1
  Ru  Ru2  2  0.8600  0.4550  0.8778  1
  Se  Se3  2  0.2683  0.3834  0.0240  1
  Se  Se4  2  0.6583  0.3820  0.5592  1
  Se  Se5  2  0.9558  0.4360  0.2793  1
  N  N6  2  0.4874  0.4676  0.8059  1
]