data_GaB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.66
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaB2Br
_chemical_formula_sum   'Ga1 B2 Br1'
_cell_volume   58.5
_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
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.56  0.83  0.96  1.0
  B  B1  1  0.56  0.83  0.16  1.0
  Br  Br2  1  0.0  0.0  0.56  1.0

data_GaB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.66
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaB2Br
_chemical_formula_sum   'Ga1 B2 Br1'
_cell_volume   58.5
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.56  0.83  0.16  1.0
  B  B2  1  0.56  0.83  0.96  1.0
  Br  Br3  1  0.0  0.0  0.56  1.0

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