data_Ba3In3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   7.87
_cell_length_c   9.6
_cell_angle_alpha   108.07
_cell_angle_beta   104.14
_cell_angle_gamma   95.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3In3N5
_chemical_formula_sum   'Ba6 In6 N10'
_cell_volume   454.12
_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  0.67  0.3  0.31  1.0
  Ba  Ba1  1  0.92  0.35  0.43  1.0
  Ba  Ba2  1  0.74  0.98  0.64  1.0
  Ba  Ba3  1  0.85  0.67  0.1  1.0
  Ba  Ba4  1  0.44  0.44  0.74  1.0
  Ba  Ba5  1  0.15  0.2  1.0  1.0
  In  In6  1  0.51  0.34  0.47  1.0
  In  In7  1  0.08  0.31  0.27  1.0
  In  In8  1  0.77  0.67  0.92  1.0
  In  In9  1  0.82  0.98  0.82  1.0
  In  In10  1  0.59  0.55  0.28  1.0
  In  In11  1  0.0  0.1  0.46  1.0
  N  N12  1  0.52  0.38  0.77  1.0
  N  N13  1  0.07  0.27  0.97  1.0
  N  N14  1  0.96  0.86  0.52  1.0
  N  N15  1  0.63  0.78  0.22  1.0
  N  N16  1  0.57  0.28  0.88  1.0
  N  N17  1  0.02  0.37  0.86  1.0
  N  N18  1  0.53  0.37  0.42  1.0
  N  N19  1  0.06  0.27  0.32  1.0
  N  N20  1  0.21  0.24  0.89  1.0
  N  N21  1  0.38  0.41  0.85  1.0

data_Ba3In3N5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.63
_cell_length_b   7.87
_cell_length_c   9.6
_cell_angle_alpha   108.07
_cell_angle_beta   104.14
_cell_angle_gamma   95.05
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3In3N5
_chemical_formula_sum   'Ba6 In6 N10'
_cell_volume   454.12
_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  0.15  0.12  0.37  1.0
  Ba  Ba1  2  0.37  0.98  0.94  1.0
  Ba  Ba2  2  0.45  0.65  0.27  1.0
  In  In3  2  0.22  0.02  0.1  1.0
  In  In4  2  0.29  0.22  0.91  1.0
  In  In5  2  0.47  0.35  0.55  1.0
  N  N6  2  0.08  0.08  0.48  1.0
  N  N7  2  0.22  0.05  0.4  1.0
  N  N8  2  0.24  0.05  0.05  1.0
  N  N9  2  0.28  0.96  0.51  1.0
  N  N10  2  0.34  0.46  0.85  1.0

Ba Ba Ba Ba Ba Ba In In In In In In N N N N N N N N N N