data_MgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.0
_cell_length_b   12.0
_cell_length_c   12.0
_cell_angle_alpha   163.28
_cell_angle_beta   163.24
_cell_angle_gamma   23.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBr2
_chemical_formula_sum   'Mg2 Br4'
_cell_volume   143.2
_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  0.74  0.87  0.89  1.0
  Mg  Mg5  1  0.0  0.87  0.85  1.0
  Br  Br0  1  0.0  0.62  0.48  1.0
  Br  Br1  1  0.74  0.13  0.26  1.0
  Br  Br2  1  0.0  0.62  0.36  1.0
  Br  Br3  1  0.74  0.13  0.38  1.0

data_MgBr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.49
_cell_length_b   3.5
_cell_length_c   12.0
_cell_angle_alpha   98.38
_cell_angle_beta   98.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgBr2
_chemical_formula_sum   'Mg2 Br4'
_cell_volume   143.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.15  0.02  0.65  1.0
  Br  Br1  2  0.36  0.74  0.12  1.0
  Br  Br2  2  0.48  0.86  0.23  1.0

Mg Mg Br Br Br Br