data_MgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.6
_cell_length_b   14.6
_cell_length_c   14.6
_cell_angle_alpha   166.41
_cell_angle_beta   166.41
_cell_angle_gamma   19.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBr2
_chemical_formula_sum   'Mg2 Br4'
_cell_volume   172.06
_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  Mg4  1  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.0  0.73  0.2  1.0
  Br  Br0  1  0.0  0.0  0.01  1.0
  Br  Br1  1  0.73  0.0  0.58  1.0
  Br  Br2  1  0.0  0.0  0.78  1.0
  Br  Br3  1  0.73  0.0  0.82  1.0

data_MgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   14.6
_cell_angle_alpha   96.8
_cell_angle_beta   96.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBr2
_chemical_formula_sum   'Mg2 Br4'
_cell_volume   172.06
_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  0.53  0.73  0.53  1.0
  Br  Br2  1  0.18  0.0  0.91  1.0
  Br  Br3  1  0.22  0.0  0.22  1.0
  Br  Br4  1  0.42  0.0  0.15  1.0
  Br  Br5  1  0.99  0.0  0.99  1.0

Mg Mg Br Br Br Br
Mg Mg Br Br Br Br 0 2 o o o 0 5 - o - 1 1 + o + 1 1 o + + 2 5 - o - 3 4 + o o 