data_Mg4Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Br5
_chemical_formula_sum   'Mg8 Br10'
_cell_volume   476.94
_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
  Mg  Mg10  1  0.0  0.0  0.57  1.0
  Mg  Mg11  1  0.0  0.0  0.0  1.0
  Mg  Mg12  1  0.89  0.27  0.36  1.0
  Mg  Mg13  1  0.0  0.0  0.36  1.0
  Mg  Mg14  1  0.5  0.33  0.36  1.0
  Mg  Mg15  1  0.5  0.33  0.79  1.0
  Mg  Mg16  1  0.78  0.0  0.79  1.0
  Mg  Mg17  1  0.11  0.27  0.79  1.0
  Br  Br0  1  0.37  0.84  0.36  1.0
  Br  Br1  1  0.04  0.0  0.36  1.0
  Br  Br2  1  0.98  0.77  0.36  1.0
  Br  Br3  1  0.02  0.77  0.79  1.0
  Br  Br4  1  0.74  0.0  0.79  1.0
  Br  Br5  1  0.63  0.84  0.79  1.0
  Br  Br6  1  0.0  0.07  0.57  1.0
  Br  Br7  1  0.39  0.53  0.0  1.0
  Br  Br8  1  0.39  0.53  0.57  1.0
  Br  Br9  1  0.0  0.07  0.0  1.0

data_Mg4Br5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.14
_cell_length_b   8.78
_cell_length_c   8.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Br5
_chemical_formula_sum   'Mg8 Br10'
_cell_volume   476.94
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.36  0.0  0.0  1.0
  Mg  Mg2  1  0.36  0.5  0.33  1.0
  Mg  Mg3  1  0.36  0.89  0.27  1.0
  Mg  Mg4  1  0.57  0.0  0.0  1.0
  Mg  Mg5  1  0.79  0.11  0.27  1.0
  Mg  Mg6  1  0.79  0.5  0.33  1.0
  Mg  Mg7  1  0.79  0.78  0.0  1.0
  Br  Br8  1  -0.0  0.0  0.07  1.0
  Br  Br9  1  0.0  0.39  0.53  1.0
  Br  Br10  1  0.36  0.04  0.0  1.0
  Br  Br11  1  0.36  0.37  0.84  1.0
  Br  Br12  1  0.36  0.98  0.77  1.0
  Br  Br13  1  0.57  0.0  0.07  1.0
  Br  Br14  1  0.57  0.39  0.53  1.0
  Br  Br15  1  0.79  0.02  0.77  1.0
  Br  Br16  1  0.79  0.63  0.84  1.0
  Br  Br17  1  0.79  0.74  0.0  1.0

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