data_NaFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.2
_cell_angle_alpha   113.85
_cell_angle_beta   113.85
_cell_angle_gamma   46.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe2Bi
_chemical_formula_sum   'Na1 Fe2 Bi1'
_cell_volume   72.85
_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  Fe1  1  0.65  0.0  0.0  1.0
  Fe  Fe2  1  0.01  0.0  0.77  1.0
  Bi  Bi0  1  0.83  0.0  0.88  1.0

data_NaFe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.2
_cell_length_c   5.17
_cell_angle_alpha   113.85
_cell_angle_beta   113.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe2Bi
_chemical_formula_sum   'Na1 Fe2 Bi1'
_cell_volume   72.85
_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  0.0  0.65  1.0
  Fe  Fe2  1  0.0  0.77  0.01  1.0
  Bi  Bi3  1  0.0  0.88  0.83  1.0

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