data_C6Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   7.8
_cell_angle_alpha   57.75
_cell_angle_beta   57.75
_cell_angle_gamma   57.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C6Br7
_chemical_formula_sum   'C6 Br7'
_cell_volume   317.63
_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  C7  1  0.0  0.0  0.37  1.0
  C  C8  1  0.0  0.0  0.04  1.0
  C  C9  1  0.0  0.0  0.64  1.0
  C  C10  1  0.0  0.0  0.77  1.0
  C  C11  1  0.0  0.0  0.74  1.0
  C  C12  1  0.0  0.0  0.67  1.0
  Br  Br0  1  0.39  0.93  0.81  1.0
  Br  Br1  1  0.0  0.14  0.81  1.0
  Br  Br2  1  0.61  0.93  0.81  1.0
  Br  Br3  1  0.61  0.07  0.6  1.0
  Br  Br4  1  0.39  0.07  0.6  1.0
  Br  Br5  1  0.0  0.86  0.6  1.0
  Br  Br6  1  0.0  0.0  0.0  1.0

data_C6Br7
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   7.8
_cell_angle_alpha   61.12
_cell_angle_beta   61.12
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C6Br7
_chemical_formula_sum   'C6 Br7'
_cell_volume   317.63
_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  0.0  0.23  0.77  1.0
  C  C1  1  0.0  0.26  0.74  1.0
  C  C2  1  0.0  0.33  0.67  1.0
  C  C3  1  0.0  0.36  0.64  1.0
  C  C4  1  0.0  0.63  0.37  1.0
  C  C5  1  0.0  0.96  0.04  1.0
  Br  Br6  1  0.0  0.0  0.0  1.0
  Br  Br7  1  0.07  0.19  0.13  1.0
  Br  Br8  1  0.07  0.19  0.35  1.0
  Br  Br9  1  0.14  0.4  0.46  1.0
  Br  Br10  1  0.86  0.19  0.96  1.0
  Br  Br11  1  0.93  0.4  0.06  1.0
  Br  Br12  1  0.93  0.4  0.28  1.0

C C C C C C Br Br Br Br Br Br Br