data_[Ba4Ru4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5752]
_cell_length_b [4.8707]
_cell_length_c [7.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaRuN3]
_chemical_formula_sum '[Ba4 Ru4 N12]'
_cell_volume [411.0602]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.1778  0.0000  0.7833  1.0
  Ru  Ru1  4  0.0212  0.5000  0.1727  1.0
  N  N2  4  0.0993  0.5000  0.4041  1.0
  N  N3  4  0.1226  0.5000  0.9766  1.0
  N  N4  4  0.1337  0.5000  0.5616  1.0
]