data_NaFeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   7.61
_cell_angle_alpha   101.22
_cell_angle_beta   101.22
_cell_angle_gamma   48.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFeBi2
_chemical_formula_sum   'Na1 Fe1 Bi2'
_cell_volume   108.68
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.21  0.0  0.72  1.0
  Bi  Bi0  1  0.7  0.0  0.32  1.0
  Bi  Bi1  1  0.72  0.0  0.11  1.0

data_NaFeBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.41
_cell_length_c   7.61
_cell_angle_alpha   101.22
_cell_angle_beta   90.0
_cell_angle_gamma   114.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFeBi2
_chemical_formula_sum   'Na1 Fe1 Bi2'
_cell_volume   108.68
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.79  0.28  1.0
  Bi  Bi2  1  0.0  0.28  0.89  1.0
  Bi  Bi3  1  0.0  0.3  0.68  1.0

Na Fe Bi Bi
Na Fe Bi Bi 0 3 - o o 0 1 o o - 2 3 o o o 