data_GaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.0
_cell_length_b   13.0
_cell_length_c   13.0
_cell_angle_alpha   115.1
_cell_angle_beta   115.1
_cell_angle_gamma   115.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBr2
_chemical_formula_sum   'Ga12 Br24'
_cell_volume   1219.18
_cell_formula_units_Z   12
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
  Ga  Ga24  1  0.63  0.53  0.36  1.0
  Ga  Ga25  1  0.52  0.48  0.05  1.0
  Ga  Ga26  1  0.24  0.29  0.36  1.0
  Ga  Ga27  1  0.56  0.88  0.05  1.0
  Ga  Ga28  1  0.4  0.19  0.83  1.0
  Ga  Ga29  1  0.45  0.82  0.58  1.0
  Ga  Ga30  1  0.92  0.64  0.05  1.0
  Ga  Ga31  1  0.13  0.18  0.36  1.0
  Ga  Ga32  1  0.08  0.97  0.58  1.0
  Ga  Ga33  1  0.87  0.85  0.83  1.0
  Ga  Ga34  1  0.47  0.21  0.58  1.0
  Ga  Ga35  1  0.73  0.96  0.83  1.0
  Br  Br0  1  0.15  0.42  0.32  1.0
  Br  Br1  1  0.87  0.45  0.93  1.0
  Br  Br2  1  0.63  0.33  0.1  1.0
  Br  Br3  1  0.16  0.89  0.32  1.0
  Br  Br4  1  0.88  0.09  0.78  1.0
  Br  Br5  1  0.85  0.78  0.03  1.0
  Br  Br6  1  0.27  0.18  0.03  1.0
  Br  Br7  1  0.41  0.12  0.93  1.0
  Br  Br8  1  0.59  0.12  0.31  1.0
  Br  Br9  1  0.06  0.12  0.1  1.0
  Br  Br10  1  0.39  0.99  0.56  1.0
  Br  Br11  1  0.88  0.05  0.03  1.0
  Br  Br12  1  0.73  0.51  0.57  1.0
  Br  Br13  1  0.3  0.56  0.1  1.0
  Br  Br14  1  0.7  0.23  0.56  1.0
  Br  Br15  1  0.72  0.43  0.93  1.0
  Br  Br16  1  0.13  0.45  0.31  1.0
  Br  Br17  1  0.12  0.11  0.57  1.0
  Br  Br18  1  0.14  0.38  0.57  1.0
  Br  Br19  1  0.7  0.69  0.32  1.0
  Br  Br20  1  0.3  0.36  0.78  1.0
  Br  Br21  1  0.91  0.78  0.56  1.0
  Br  Br22  1  0.28  0.43  0.31  1.0
  Br  Br23  1  0.82  0.56  0.78  1.0

data_GaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.77
_cell_length_b   13.0
_cell_length_c   13.0
_cell_angle_alpha   115.1
_cell_angle_beta   102.99
_cell_angle_gamma   102.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBr2
_chemical_formula_sum   'Ga12 Br24'
_cell_volume   1219.18
_cell_formula_units_Z   12
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
  Ga  Ga0  1  0.05  0.49  0.17  1.0
  Ga  Ga1  1  0.05  0.52  0.56  1.0
  Ga  Ga2  1  0.05  0.13  0.4  1.0
  Ga  Ga3  1  0.36  0.74  0.84  1.0
  Ga  Ga4  1  0.36  0.12  0.07  1.0
  Ga  Ga5  1  0.36  0.23  0.18  1.0
  Ga  Ga6  1  0.58  0.11  0.37  1.0
  Ga  Ga7  1  0.58  0.13  0.77  1.0
  Ga  Ga8  1  0.58  0.5  0.61  1.0
  Ga  Ga9  1  0.83  0.09  0.87  1.0
  Ga  Ga10  1  0.83  0.43  0.63  1.0
  Ga  Ga11  1  0.83  0.96  0.97  1.0
  Br  Br12  1  0.03  0.76  0.85  1.0
  Br  Br13  1  0.03  0.18  0.25  1.0
  Br  Br14  1  0.03  0.15  0.98  1.0
  Br  Br15  1  0.1  0.47  0.77  1.0
  Br  Br16  1  0.1  0.8  0.54  1.0
  Br  Br17  1  0.1  0.04  0.98  1.0
  Br  Br18  1  0.31  0.73  0.19  1.0
  Br  Br19  1  0.31  0.04  0.89  1.0
  Br  Br20  1  0.31  0.18  0.87  1.0
  Br  Br21  1  0.32  0.63  0.63  1.0
  Br  Br22  1  0.32  0.17  0.43  1.0
  Br  Br23  1  0.32  0.17  0.9  1.0
  Br  Br24  1  0.56  0.17  0.57  1.0
  Br  Br25  1  0.56  0.65  0.78  1.0
  Br  Br26  1  0.56  0.86  0.34  1.0
  Br  Br27  1  0.57  0.42  0.19  1.0
  Br  Br28  1  0.57  0.44  0.45  1.0
  Br  Br29  1  0.57  0.83  0.06  1.0
  Br  Br30  1  0.78  0.48  0.42  1.0
  Br  Br31  1  0.78  0.91  0.7  1.0
  Br  Br32  1  0.78  0.96  0.23  1.0
  Br  Br33  1  0.93  0.06  0.48  1.0
  Br  Br34  1  0.93  0.21  0.5  1.0
  Br  Br35  1  0.93  0.52  0.81  1.0

Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br