data_GaBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   117.04
_cell_angle_beta   117.04
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBi3
_chemical_formula_sum   'Ga1 Bi3'
_cell_volume   117.66
_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
  Bi  Bi0  1  0.0  0.18  0.12  1.0
  Bi  Bi1  1  0.75  0.41  0.12  1.0
  Bi  Bi2  1  0.25  0.41  0.12  1.0

data_GaBi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   117.04
_cell_angle_beta   100.01
_cell_angle_gamma   100.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaBi3
_chemical_formula_sum   'Ga1 Bi3'
_cell_volume   117.66
_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
  Bi  Bi1  1  0.12  0.12  0.94  1.0
  Bi  Bi2  1  0.12  0.37  0.71  1.0
  Bi  Bi3  1  0.12  0.87  0.71  1.0

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