data_Ba3Mo3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   7.57
_cell_length_c   9.28
_cell_angle_alpha   107.01
_cell_angle_beta   101.83
_cell_angle_gamma   94.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Mo3N5
_chemical_formula_sum   'Ba6 Mo6 N10'
_cell_volume   404.62
_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  0.65  0.45  0.29  1.0
  Ba  Ba1  1  0.05  0.22  0.33  1.0
  Ba  Ba2  1  0.84  0.99  0.61  1.0
  Ba  Ba3  1  0.87  0.68  0.01  1.0
  Ba  Ba4  1  0.21  0.34  0.84  1.0
  Ba  Ba5  1  0.5  0.32  0.78  1.0
  Mo  Mo6  1  0.66  0.6  0.38  1.0
  Mo  Mo7  1  0.05  0.07  0.24  1.0
  Mo  Mo8  1  0.65  0.59  0.92  1.0
  Mo  Mo9  1  0.05  0.08  0.69  1.0
  Mo  Mo10  1  0.8  0.78  0.05  1.0
  Mo  Mo11  1  0.91  0.89  0.57  1.0
  N  N12  1  0.16  0.65  0.69  1.0
  N  N13  1  0.55  0.02  0.93  1.0
  N  N14  1  0.91  0.09  0.53  1.0
  N  N15  1  0.8  0.58  0.09  1.0
  N  N16  1  0.72  0.36  0.05  1.0
  N  N17  1  0.99  0.31  0.57  1.0
  N  N18  1  0.61  0.34  0.33  1.0
  N  N19  1  0.09  0.33  0.29  1.0
  N  N20  1  0.82  0.46  0.5  1.0
  N  N21  1  0.89  0.21  0.12  1.0

data_Ba3Mo3N5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.22
_cell_length_b   7.57
_cell_length_c   9.28
_cell_angle_alpha   107.01
_cell_angle_beta   101.83
_cell_angle_gamma   94.62
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3Mo3N5
_chemical_formula_sum   'Ba6 Mo6 N10'
_cell_volume   404.62
_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  0.14  0.99  0.47  1.0
  Ba  Ba1  2  0.3  0.11  0.98  1.0
  Ba  Ba2  2  0.49  0.66  0.3  1.0
  Mo  Mo3  2  0.3  0.25  0.62  1.0
  Mo  Mo4  2  0.31  0.26  0.07  1.0
  Mo  Mo5  2  0.44  0.44  0.74  1.0
  N  N6  2  0.19  0.68  0.62  1.0
  N  N7  2  0.26  0.0  0.02  1.0
  N  N8  2  0.37  0.03  0.74  1.0
  N  N9  2  0.44  0.25  0.78  1.0
  N  N10  2  0.47  0.12  0.19  1.0

Ba Ba Ba Ba Ba Ba Mo Mo Mo Mo Mo Mo N N N N N N N N N N