data_LiFeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeBi2
_chemical_formula_sum   'Li1 Fe1 Bi2'
_cell_volume   88.04
_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
  Fe  Fe2  1  0.38  0.0  0.0  1.0
  Bi  Bi0  1  0.69  0.88  0.73  1.0
  Bi  Bi1  1  0.69  0.12  0.73  1.0

data_LiFeBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   95.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeBi2
_chemical_formula_sum   'Li1 Fe1 Bi2'
_cell_volume   88.04
_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
  Fe  Fe1  1  0.0  0.38  0.0  1.0
  Bi  Bi2  1  0.73  0.69  0.12  1.0
  Bi  Bi3  1  0.73  0.69  0.88  1.0

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