data_Na2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   4.22
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   96.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeB
_chemical_formula_sum   'Na2 Fe1 B1'
_cell_volume   57.21
_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  Na2  1  1.0  0.0  0.15  1.0
  Na  Na3  1  0.82  0.11  0.35  1.0
  Fe  Fe1  1  0.2  0.11  0.8  1.0
  B  B0  1  0.0  0.0  0.65  1.0

data_Na2FeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.22
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   96.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeB
_chemical_formula_sum   'Na2 Fe1 B1'
_cell_volume   57.21
_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  0.82  0.11  0.35  1.0
  Na  Na1  1  1.0  0.0  0.15  1.0
  Fe  Fe2  1  0.2  0.11  0.8  1.0
  B  B3  1  0.0  0.0  0.65  1.0

Na Na Fe B
Na Na Fe B 0 1 o o o 2 3 o o o 