data_MgBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   157.65
_cell_angle_beta   153.35
_cell_angle_gamma   35.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBBr2
_chemical_formula_sum   'Mg1 B1 Br2'
_cell_volume   131.74
_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
  Mg  Mg3  1  0.78  0.0  0.19  1.0
  B  B0  1  0.0  0.0  0.77  1.0
  Br  Br1  1  0.78  0.0  0.92  1.0
  Br  Br2  1  0.0  0.0  0.37  1.0

data_MgBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.23
_cell_length_c   9.18
_cell_angle_alpha   103.32
_cell_angle_beta   101.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBBr2
_chemical_formula_sum   'Mg1 B1 Br2'
_cell_volume   131.74
_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
  Mg  Mg0  1  0.58  0.81  0.58  1.0
  B  B1  1  0.23  0.23  0.23  1.0
  Br  Br2  1  0.63  0.63  0.63  1.0
  Br  Br3  1  0.85  0.08  0.85  1.0

Mg B Br Br
Mg B Br Br 0 3 + o o 0 1 + o o 0 1 o o - 0 2 o o - 1 1 + o + 1 1 o + + 1 2 - o o 1 3 o o o 2 3 + o + 