data_CBrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   5.72
_cell_length_c   24.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBrN
_chemical_formula_sum   'C1 Br1 N1'
_cell_volume   553.6
_cell_formula_units_Z   1
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
  C  C0  1  0.5  0.45  0.13  1.0
  Br  Br1  1  0.5  0.14  0.13  1.0
  N  N2  1  0.5  0.65  0.13  1.0

C Br N 0 2 o o o 0 1 o o o 
data_CBrN
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.97
_cell_length_b   24.39
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   CBrN
_chemical_formula_sum   'C1 Br1 N1'
_cell_volume   553.6
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  C  C0  1  0.5  0.0  0.55  1.0
  Br  Br1  1  0.5  0.0  0.86  1.0
  N  N2  1  0.5  0.0  0.35  1.0
