data_LiBe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   131.85
_cell_angle_beta   131.85
_cell_angle_gamma   70.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Bi
_chemical_formula_sum   'Li1 Be2 Bi1'
_cell_volume   62.69
_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  0.99  0.0  0.99  1.0
  Be  Be1  1  0.0  0.0  0.98  1.0
  Bi  Bi2  1  0.0  0.99  0.99  1.0

data_LiBe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   125.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiBe2Bi
_chemical_formula_sum   'Li2 Be4 Bi2'
_cell_volume   125.38
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Be  Be1  2  0.0  0.0  1.0  1.0
  Be  Be2  2  0.02  0.0  0.02  1.0
  Bi  Bi3  2  0.0  0.0  1.0  1.0

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