data_Li3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   9.21
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Be
_chemical_formula_sum   'Li12 Be4'
_cell_volume   232.92
_cell_formula_units_Z   4
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  Li4  1  0.1  0.91  0.83  1.0
  Li  Li5  1  0.17  0.3  0.04  1.0
  Li  Li6  1  0.37  0.91  0.53  1.0
  Li  Li7  1  0.44  0.3  0.74  1.0
  Li  Li8  1  0.45  0.98  0.21  1.0
  Li  Li9  1  0.35  0.23  1.0  1.0
  Li  Li10  1  0.18  0.83  0.58  1.0
  Li  Li11  1  0.09  0.38  0.37  1.0
  Li  Li12  1  0.09  0.23  0.37  1.0
  Li  Li13  1  0.18  0.98  0.58  1.0
  Li  Li14  1  0.35  0.38  1.0  1.0
  Li  Li15  1  0.45  0.83  0.21  1.0
  Be  Be0  1  0.4  0.91  0.83  1.0
  Be  Be1  1  0.87  0.3  0.62  1.0
  Be  Be2  1  0.66  0.91  0.96  1.0
  Be  Be3  1  0.14  0.3  0.75  1.0

data_Li3Be
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.54
_cell_length_b   5.58
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li3Be
_chemical_formula_sum   'Li12 Be4'
_cell_volume   232.92
_cell_formula_units_Z   4
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  2  0.32  0.58  0.62  1.0
  Li  Li1  2  0.32  0.58  0.77  1.0
  Li  Li2  2  0.33  0.04  0.3  1.0
  Li  Li3  2  0.4  0.26  0.7  1.0
  Li  Li4  2  0.41  0.79  0.38  1.0
  Li  Li5  2  0.41  0.79  0.23  1.0
  Be  Be6  2  0.1  0.83  0.7  1.0
  Be  Be7  2  0.37  0.96  0.7  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Be Be Be Be