data_MgBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   3.67
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   110.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBBr2
_chemical_formula_sum   'Mg1 B1 Br2'
_cell_volume   101.56
_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  0.24  0.84  0.62  1.0
  B  B0  1  0.65  0.0  0.08  1.0
  Br  Br1  1  0.47  0.84  0.03  1.0
  Br  Br2  1  0.04  0.0  0.05  1.0

data_MgBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.33
_cell_length_c   5.54
_cell_angle_alpha   110.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBBr2
_chemical_formula_sum   'Mg1 B1 Br2'
_cell_volume   101.56
_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  0.16  0.76  0.38  1.0
  B  B1  1  0.0  0.35  0.92  1.0
  Br  Br2  1  0.0  0.96  0.95  1.0
  Br  Br3  1  0.16  0.53  0.97  1.0

Mg B Br Br