data_GaB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.45
_cell_angle_alpha   102.09
_cell_angle_beta   102.09
_cell_angle_gamma   83.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaB2Br
_chemical_formula_sum   'Ga1 B2 Br1'
_cell_volume   70.92
_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  0.96  0.0  0.93  1.0
  B  B1  1  0.01  0.0  0.3  1.0
  Br  Br2  1  0.99  0.0  0.62  1.0

data_GaB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.45
_cell_angle_alpha   77.91
_cell_angle_beta   77.91
_cell_angle_gamma   83.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaB2Br
_chemical_formula_sum   'Ga1 B2 Br1'
_cell_volume   70.92
_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  0.04  0.0  0.93  1.0
  B  B2  1  0.99  0.0  0.3  1.0
  Br  Br3  1  0.01  0.0  0.62  1.0

Ga B B Br