data_MgB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   7.66
_cell_angle_alpha   24.18
_cell_angle_beta   24.18
_cell_angle_gamma   24.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Br
_chemical_formula_sum   'Mg1 B2 Br1'
_cell_volume   66.36
_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  0.0  0.0  0.14  1.0
  B  B0  1  0.0  0.0  0.37  1.0
  B  B1  1  0.0  0.0  0.25  1.0
  Br  Br2  1  0.0  0.0  0.71  1.0

data_MgB2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   3.21
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   104.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgB2Br
_chemical_formula_sum   'Mg2 B4 Br2'
_cell_volume   132.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.86  1.0
  B  B1  2  -0.0  0.0  0.63  1.0
  B  B2  2  -0.0  0.0  0.75  1.0
  Br  Br3  2  -0.0  0.0  0.29  1.0

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