data_TiBe2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.86
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Ga
_chemical_formula_sum   'Ti1 Be2 Ga1'
_cell_volume   51.88
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.39  0.93  0.75  1.0
  Be  Be1  1  0.39  0.93  0.07  1.0
  Ga  Ga2  1  0.39  0.0  0.41  1.0

data_TiBe2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.86
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Ga
_chemical_formula_sum   'Ti1 Be2 Ga1'
_cell_volume   51.88
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.39  0.93  0.07  1.0
  Be  Be2  1  0.39  0.93  0.75  1.0
  Ga  Ga3  1  0.39  0.0  0.41  1.0

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