data_Li3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   88.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Be
_chemical_formula_sum   'Li6 Be2'
_cell_volume   118.19
_cell_formula_units_Z   2
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  Li2  1  0.92  0.36  0.98  1.0
  Li  Li3  1  0.92  0.64  0.95  1.0
  Li  Li4  1  0.83  0.9  0.98  1.0
  Li  Li5  1  0.01  0.1  0.95  1.0
  Li  Li6  1  0.83  0.1  0.95  1.0
  Li  Li7  1  0.01  0.9  0.98  1.0
  Be  Be0  1  0.92  0.46  0.98  1.0
  Be  Be1  1  0.92  0.54  0.95  1.0

data_Li3Be
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.93
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Li3Be
_chemical_formula_sum   'Li6 Be2'
_cell_volume   118.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  4  0.48  0.41  0.1  1.0
  Li  Li1  2  0.48  0.5  0.64  1.0
  Be  Be2  2  0.48  0.5  0.54  1.0

Li Li Li Li Li Li Be Be
Li Li Li Li Li Li Be Be 0 6 o o o 1 7 o o o 2 4 o + o 2 5 + o o 3 5 o - o 3 4 - o o 6 7 o o o 