data_Li2FeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   122.82
_cell_angle_beta   122.82
_cell_angle_gamma   85.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeBi
_chemical_formula_sum   'Li2 Fe1 Bi1'
_cell_volume   68.56
_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  0.0  0.23  0.72  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.44  1.0
  Bi  Bi0  1  0.23  0.0  0.72  1.0

data_Li2FeBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.67
_cell_angle_alpha   118.59
_cell_angle_beta   118.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeBi
_chemical_formula_sum   'Li2 Fe1 Bi1'
_cell_volume   68.56
_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
  Li  Li1  1  0.52  0.23  0.52  1.0
  Fe  Fe2  1  0.56  0.0  0.56  1.0
  Bi  Bi3  1  0.28  0.0  0.52  1.0

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