data_GaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   7.48
_cell_angle_alpha   104.85
_cell_angle_beta   104.85
_cell_angle_gamma   30.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBi
_chemical_formula_sum   'Ga3 Bi3'
_cell_volume   159.46
_cell_formula_units_Z   3
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  0.78  0.0  0.91  1.0
  Ga  Ga4  1  0.58  0.0  0.41  1.0
  Ga  Ga5  1  0.37  0.0  0.63  1.0
  Bi  Bi0  1  0.8  0.0  0.94  1.0
  Bi  Bi1  1  0.77  0.0  0.6  1.0
  Bi  Bi2  1  0.35  0.0  0.15  1.0

data_GaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   6.59
_cell_length_c   7.48
_cell_angle_alpha   104.85
_cell_angle_beta   90.0
_cell_angle_gamma   105.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBi
_chemical_formula_sum   'Ga3 Bi3'
_cell_volume   159.46
_cell_formula_units_Z   3
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  0.22  0.09  1.0
  Ga  Ga1  1  0.0  0.42  0.59  1.0
  Ga  Ga2  1  0.0  0.63  0.37  1.0
  Bi  Bi3  1  0.0  0.2  0.06  1.0
  Bi  Bi4  1  0.0  0.23  0.4  1.0
  Bi  Bi5  1  0.0  0.65  0.85  1.0

Ga Ga Ga Bi Bi Bi
Ga Ga Ga Bi Bi Bi 0 3 o o o 0 2 o o o 1 4 o o o 1 2 o o o 1 5 o o o 2 4 o o o 