data_BeGa2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   3.52
_cell_angle_alpha   106.4
_cell_angle_beta   106.4
_cell_angle_gamma   127.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Sb
_chemical_formula_sum   'Be1 Ga2 Sb1'
_cell_volume   75.51
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.17  0.68  0.35  1.0
  Ga  Ga2  1  0.17  0.32  0.35  1.0
  Sb  Sb3  1  0.61  0.0  0.0  1.0

data_BeGa2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.0
_cell_length_c   5.96
_cell_angle_alpha   108.93
_cell_angle_beta   106.4
_cell_angle_gamma   92.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Sb
_chemical_formula_sum   'Be1 Ga2 Sb1'
_cell_volume   75.51
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.03  0.68  0.85  1.0
  Ga  Ga2  1  0.67  0.32  0.5  1.0
  Sb  Sb3  1  0.0  0.0  0.61  1.0

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