data_LiBe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.29
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   102.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Bi
_chemical_formula_sum   'Li1 Be2 Bi1'
_cell_volume   67.64
_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  Li3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.19  0.14  0.17  1.0
  Be  Be1  1  0.88  0.14  0.84  1.0
  Bi  Bi2  1  0.04  0.0  0.51  1.0

data_LiBe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.29
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   102.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Bi
_chemical_formula_sum   'Li1 Be2 Bi1'
_cell_volume   67.64
_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  0.19  0.14  0.17  1.0
  Be  Be2  1  0.88  0.14  0.84  1.0
  Bi  Bi3  1  0.04  0.0  0.51  1.0

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