data_LiGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   149.56
_cell_angle_beta   146.26
_cell_angle_gamma   46.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGa2Br
_chemical_formula_sum   'Li1 Ga2 Br1'
_cell_volume   89.71
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.98  0.21  1.0
  Ga  Ga2  1  0.8  0.0  0.08  1.0
  Br  Br0  1  0.0  0.0  0.29  1.0

data_LiGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.97
_cell_length_c   6.84
_cell_angle_alpha   106.87
_cell_angle_beta   105.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGa2Br
_chemical_formula_sum   'Li1 Ga2 Br1'
_cell_volume   89.71
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.71  0.92  0.71  1.0
  Ga  Ga2  1  0.79  0.77  0.77  1.0
  Br  Br3  1  0.71  0.71  0.71  1.0

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