data_LiBe2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57
_cell_length_b   3.98
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   93.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Ga
_chemical_formula_sum   'Li1 Be2 Ga1'
_cell_volume   46.64
_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
  Be  Be0  1  0.75  0.99  0.07  1.0
  Be  Be1  1  0.53  0.99  0.48  1.0
  Ga  Ga2  1  0.14  0.0  0.28  1.0

data_LiBe2Ga
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.57
_cell_length_b   3.98
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   93.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiBe2Ga
_chemical_formula_sum   'Li1 Be2 Ga1'
_cell_volume   46.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Be  Be1  1  0.53  0.0  0.48  1.0
  Be  Be2  1  0.75  0.0  0.07  1.0
  Ga  Ga3  1  0.14  0.0  0.28  1.0

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