data_MnRuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   6.35
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRuN2
_chemical_formula_sum   'Mn4 Ru4 N8'
_cell_volume   170.27
_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
  Mn  Mn0  1  0.22  0.6  0.13  1.0
  Mn  Mn1  1  0.98  0.74  0.55  1.0
  Mn  Mn2  1  0.59  0.43  0.55  1.0
  Mn  Mn3  1  0.62  0.92  0.13  1.0
  Ru  Ru4  1  0.93  0.19  0.14  1.0
  Ru  Ru5  1  0.27  0.16  0.56  1.0
  Ru  Ru6  1  0.87  0.36  0.56  1.0
  Ru  Ru7  1  0.33  0.99  0.14  1.0
  N  N8  1  0.04  0.81  0.8  1.0
  N  N9  1  0.17  0.54  0.38  1.0
  N  N10  1  0.77  0.63  0.38  1.0
  N  N11  1  0.43  0.72  0.8  1.0
  N  N12  1  0.87  0.29  0.97  1.0
  N  N13  1  0.33  0.06  0.55  1.0
  N  N14  1  0.93  0.46  0.55  1.0
  N  N15  1  0.27  0.88  0.97  1.0

data_MnRuN2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.2
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRuN2
_chemical_formula_sum   'Mn4 Ru4 N8'
_cell_volume   170.27
_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
  Mn  Mn0  1  0.13  0.22  0.6  1.0
  Mn  Mn1  1  0.13  0.62  0.92  1.0
  Mn  Mn2  1  0.55  0.59  0.43  1.0
  Mn  Mn3  1  0.55  0.98  0.74  1.0
  Ru  Ru4  1  0.14  0.33  0.99  1.0
  Ru  Ru5  1  0.14  0.93  0.19  1.0
  Ru  Ru6  1  0.56  0.27  0.16  1.0
  Ru  Ru7  1  0.56  0.87  0.36  1.0
  N  N8  1  0.38  0.17  0.54  1.0
  N  N9  1  0.38  0.77  0.63  1.0
  N  N10  1  0.55  0.33  0.06  1.0
  N  N11  1  0.55  0.93  0.46  1.0
  N  N12  1  0.8  0.04  0.81  1.0
  N  N13  1  0.8  0.43  0.72  1.0
  N  N14  1  0.97  0.27  0.88  1.0
  N  N15  1  0.97  0.87  0.29  1.0

Mn Mn Mn Mn Ru Ru Ru Ru N N N N N N N N
Mn Mn Mn Mn Ru Ru Ru Ru N N N N N N N N 0 9 o o o 1 10 o o o 1 8 + o o 2 6 o o o 2 14 o o o 2 10 o o o 3 7 o o o 4 12 o o - 5 13 o o o 6 14 o o o 7 15 o o - 8 15 o o o 9 14 - o o 10 14 o o o 11 15 o o o 