data_LiBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   144.52
_cell_angle_beta   129.36
_cell_angle_gamma   63.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Fe
_chemical_formula_sum   'Li1 Be2 Fe1'
_cell_volume   38.16
_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  0.0  0.89  0.88  1.0
  Be  Be1  1  0.35  0.0  0.88  1.0
  Fe  Fe2  1  0.0  0.0  0.76  1.0

data_LiBe2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   3.78
_cell_length_c   4.41
_cell_angle_alpha   115.32
_cell_angle_beta   107.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Fe
_chemical_formula_sum   'Li1 Be2 Fe1'
_cell_volume   38.16
_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  0.0  0.88  0.53  1.0
  Be  Be2  1  0.11  0.99  0.99  1.0
  Fe  Fe3  1  0.0  0.76  0.76  1.0

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