data_CoBr2(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   10.55
_cell_angle_alpha   104.72
_cell_angle_beta   104.72
_cell_angle_gamma   91.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBr2(N3O)2
_chemical_formula_sum   'Co2 Br4 N12 O4'
_cell_volume   456.08
_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
  Co  Co0  1  0.87  0.45  0.37  1.0
  Co  Co1  1  0.79  0.55  0.46  1.0
  Br  Br2  1  0.42  0.59  0.4  1.0
  Br  Br3  1  0.32  0.59  0.34  1.0
  Br  Br4  1  0.24  0.41  0.43  1.0
  Br  Br5  1  0.34  0.41  0.49  1.0
  N  N6  1  0.87  0.54  0.37  1.0
  N  N7  1  0.79  0.46  0.46  1.0
  N  N8  1  0.87  0.01  0.37  1.0
  N  N9  1  0.79  0.99  0.46  1.0
  N  N10  1  0.06  0.43  0.65  1.0
  N  N11  1  0.68  0.43  0.08  1.0
  N  N12  1  0.6  0.57  0.17  1.0
  N  N13  1  0.98  0.57  0.74  1.0
  N  N14  1  0.62  0.09  0.27  1.0
  N  N15  1  0.12  0.09  0.47  1.0
  N  N16  1  0.04  0.91  0.56  1.0
  N  N17  1  0.54  0.91  0.36  1.0
  O  O18  1  0.1  0.06  0.56  1.0
  O  O19  1  0.64  0.06  0.17  1.0
  O  O20  1  0.56  0.94  0.26  1.0
  O  O21  1  0.02  0.94  0.65  1.0

data_CoBr2(N3O)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   10.55
_cell_angle_alpha   104.72
_cell_angle_beta   104.72
_cell_angle_gamma   91.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CoBr2(N3O)2
_chemical_formula_sum   'Co2 Br4 N12 O4'
_cell_volume   456.08
_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
  Co  Co0  2  0.46  0.55  0.04  1.0
  Br  Br1  2  0.01  0.41  0.07  1.0
  Br  Br2  2  0.09  0.59  0.99  1.0
  N  N3  2  0.21  0.91  0.94  1.0
  N  N4  2  0.27  0.57  0.76  1.0
  N  N5  2  0.29  0.09  0.86  1.0
  N  N6  2  0.35  0.43  0.67  1.0
  N  N7  2  0.46  0.46  0.04  1.0
  N  N8  2  0.46  0.99  0.04  1.0
  O  O9  2  0.23  0.94  0.85  1.0
  O  O10  2  0.31  0.06  0.76  1.0

Co Co Br Br Br Br N N N N N N N N N N N N O O O O