data_LiBeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   3.75
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   113.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeSb2
_chemical_formula_sum   'Li1 Be1 Sb2'
_cell_volume   79.35
_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  Li1  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.94  0.87  0.49  1.0
  Sb  Sb2  1  0.07  0.0  0.49  1.0
  Sb  Sb3  1  0.13  0.87  0.0  1.0

data_LiBeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.26
_cell_length_c   5.4
_cell_angle_alpha   113.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeSb2
_chemical_formula_sum   'Li1 Be1 Sb2'
_cell_volume   79.35
_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  Li0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.13  0.06  0.51  1.0
  Sb  Sb2  1  0.0  0.93  0.51  1.0
  Sb  Sb3  1  0.13  0.87  0.0  1.0

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