data_Ba3(CrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   5.78
_cell_angle_alpha   91.54
_cell_angle_beta   91.54
_cell_angle_gamma   71.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3(CrN2)2
_chemical_formula_sum   'Ba6 Cr4 N8'
_cell_volume   325.61
_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  0.79  0.31  0.23  1.0
  Ba  Ba1  1  0.49  0.31  0.44  1.0
  Ba  Ba2  1  0.58  0.69  0.55  1.0
  Ba  Ba3  1  0.88  0.69  0.34  1.0
  Ba  Ba4  1  0.23  0.89  0.44  1.0
  Ba  Ba5  1  0.14  0.11  0.33  1.0
  Cr  Cr6  1  0.58  0.9  0.35  1.0
  Cr  Cr7  1  0.88  0.9  0.54  1.0
  Cr  Cr8  1  0.79  0.1  0.43  1.0
  Cr  Cr9  1  0.49  0.1  0.24  1.0
  N  N10  1  0.11  0.73  0.19  1.0
  N  N11  1  0.36  0.73  0.69  1.0
  N  N12  1  0.26  0.27  0.58  1.0
  N  N13  1  0.01  0.27  0.08  1.0
  N  N14  1  0.79  0.72  0.02  1.0
  N  N15  1  0.68  0.72  0.86  1.0
  N  N16  1  0.58  0.28  0.75  1.0
  N  N17  1  0.69  0.28  0.91  1.0

data_Ba3(CrN2)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.78
_cell_length_b   7.72
_cell_length_c   7.72
_cell_angle_alpha   71.07
_cell_angle_beta   88.46
_cell_angle_gamma   88.46
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3(CrN2)2
_chemical_formula_sum   'Ba6 Cr4 N8'
_cell_volume   325.61
_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  0.05  0.2  0.69  1.0
  Ba  Ba1  2  0.06  0.45  0.11  1.0
  Ba  Ba2  2  0.16  0.1  0.31  1.0
  Cr  Cr3  2  0.04  0.9  0.9  1.0
  Cr  Cr4  2  0.15  0.8  0.1  1.0
  N  N5  2  0.19  0.42  0.73  1.0
  N  N6  2  0.31  0.33  0.27  1.0
  N  N7  2  0.36  0.1  0.72  1.0
  N  N8  2  0.48  0.01  0.28  1.0

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