data_Ba4MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   7.42
_cell_length_c   9.42
_cell_angle_alpha   104.96
_cell_angle_beta   93.72
_cell_angle_gamma   96.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4MnN4
_chemical_formula_sum   'Ba8 Mn2 N8'
_cell_volume   431.9
_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
  Ba  Ba0  1  0.58  0.59  0.09  1.0
  Ba  Ba1  1  0.45  0.26  0.97  1.0
  Ba  Ba2  1  0.43  0.53  0.82  1.0
  Ba  Ba3  1  0.6  0.32  0.24  1.0
  Ba  Ba4  1  0.89  0.08  0.89  1.0
  Ba  Ba5  1  0.13  0.77  0.17  1.0
  Ba  Ba6  1  0.72  0.22  0.37  1.0
  Ba  Ba7  1  0.31  0.63  0.69  1.0
  Mn  Mn8  1  0.5  0.05  0.37  1.0
  Mn  Mn9  1  0.52  0.8  0.69  1.0
  N  N10  1  0.41  0.19  0.46  1.0
  N  N11  1  0.62  0.66  0.6  1.0
  N  N12  1  0.62  0.44  0.88  1.0
  N  N13  1  0.41  0.41  0.18  1.0
  N  N14  1  0.9  0.06  1.0  1.0
  N  N15  1  0.12  0.79  0.06  1.0
  N  N16  1  0.22  0.65  0.97  1.0
  N  N17  1  0.81  0.2  0.09  1.0

data_Ba4MnN4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.47
_cell_length_b   7.42
_cell_length_c   9.42
_cell_angle_alpha   104.96
_cell_angle_beta   93.72
_cell_angle_gamma   96.43
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba4MnN4
_chemical_formula_sum   'Ba8 Mn2 N8'
_cell_volume   431.9
_cell_formula_units_Z   2
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  0.12  0.34  0.14  1.0
  Ba  Ba1  2  0.29  0.2  0.66  1.0
  Ba  Ba2  2  0.42  0.1  0.79  1.0
  Ba  Ba3  2  0.44  0.84  0.94  1.0
  Mn  Mn4  2  0.49  0.62  0.34  1.0
  N  N5  2  0.11  0.37  0.03  1.0
  N  N6  2  0.21  0.22  0.94  1.0
  N  N7  2  0.39  0.77  0.43  1.0
  N  N8  2  0.4  0.98  0.15  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn N N N N N N N N
Ba Ba Ba Ba Ba Ba Ba Ba Mn Mn N N N N N N N N 0 13 o o o 0 12 o o - 1 13 o o + 1 12 o o o 2 7 o o o 2 12 o o o 3 13 o o o 3 6 o o o 4 14 o o o 5 15 o o o 6 8 o o o 7 9 o o o 8 10 o o o 9 11 o o o 14 17 o o + 15 16 o o - 