data_MgB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   148.26
_cell_angle_beta   92.84
_cell_angle_gamma   95.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Br
_chemical_formula_sum   'Mg1 B2 Br1'
_cell_volume   100.94
_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  0.62  1.0
  B  B0  1  0.0  0.03  0.37  1.0
  B  B1  1  0.0  0.0  0.18  1.0
  Br  Br2  1  0.6  0.0  0.51  1.0

data_MgB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   84.26
_cell_angle_beta   74.13
_cell_angle_gamma   74.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Br
_chemical_formula_sum   'Mg1 B2 Br1'
_cell_volume   100.94
_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  0.0  0.0  0.38  1.0
  B  B1  1  0.0  0.0  0.82  1.0
  B  B2  1  0.97  0.0  0.66  1.0
  Br  Br3  1  0.6  0.4  0.49  1.0

Mg B B Br