data_GaB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaB3
_chemical_formula_sum   'Ga1 B3'
_cell_volume   37.28
_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  0.52  1.0
  B  B0  1  1.0  0.69  0.27  1.0
  B  B1  1  1.0  0.69  0.78  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_GaB3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.92
_cell_length_b   5.06
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaB3
_chemical_formula_sum   'Ga2 B6'
_cell_volume   74.56
_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
  Ga  Ga0  2  0.0  0.0  0.52  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.19  0.5  0.27  1.0
  B  B3  2  0.19  0.5  0.78  1.0

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