data_Li2BeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.0
_cell_angle_alpha   109.21
_cell_angle_beta   109.21
_cell_angle_gamma   28.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BeFe
_chemical_formula_sum   'Li2 Be1 Fe1'
_cell_volume   42.13
_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  Li2  1  0.52  0.0  0.89  1.0
  Li  Li3  1  0.48  0.0  0.87  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.88  1.0

data_Li2BeFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.39
_cell_length_b   4.0
_cell_length_c   4.83
_cell_angle_alpha   109.21
_cell_angle_beta   104.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BeFe
_chemical_formula_sum   'Li2 Be1 Fe1'
_cell_volume   42.13
_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  0.87  0.48  1.0
  Li  Li1  1  0.0  0.89  0.52  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.88  0.0  1.0

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