data_BaRuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRuN2
_chemical_formula_sum   'Ba4 Ru4 N8'
_cell_volume   290.54
_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  1  0.05  0.92  0.52  1.0
  Ba  Ba1  1  0.05  0.08  0.52  1.0
  Ba  Ba2  1  0.05  0.15  0.5  1.0
  Ba  Ba3  1  0.05  0.85  0.54  1.0
  Ru  Ru4  1  0.05  0.26  0.06  1.0
  Ru  Ru5  1  0.05  0.74  0.99  1.0
  Ru  Ru6  1  0.05  0.81  0.04  1.0
  Ru  Ru7  1  0.05  0.19  0.01  1.0
  N  N8  1  0.05  0.47  0.26  1.0
  N  N9  1  0.05  0.53  0.79  1.0
  N  N10  1  0.05  0.61  0.23  1.0
  N  N11  1  0.05  0.39  0.81  1.0
  N  N12  1  0.52  0.86  0.03  1.0
  N  N13  1  0.52  0.14  0.01  1.0
  N  N14  1  0.57  0.14  0.01  1.0
  N  N15  1  0.57  0.86  0.03  1.0

data_BaRuN2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.1
_cell_length_b   6.66
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.25
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaRuN2
_chemical_formula_sum   'Ba4 Ru4 N8'
_cell_volume   290.54
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.08  0.08  0.5  1.0
  Ba  Ba1  2  0.15  0.15  0.52  1.0
  Ru  Ru2  2  0.19  0.19  0.01  1.0
  Ru  Ru3  2  0.26  0.26  0.96  1.0
  N  N4  2  0.14  0.61  0.01  1.0
  N  N5  2  0.14  0.66  0.01  1.0
  N  N6  2  0.39  0.39  0.21  1.0
  N  N7  2  0.47  0.47  0.77  1.0

Ba Ba Ba Ba Ru Ru Ru Ru N N N N N N N N