data_Na2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97
_cell_length_b   9.97
_cell_length_c   9.97
_cell_angle_alpha   15.27
_cell_angle_beta   15.27
_cell_angle_gamma   15.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeB
_chemical_formula_sum   'Na2 Fe1 B1'
_cell_volume   59.77
_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  0.0  0.0  0.5  1.0
  Na  Na3  1  0.0  0.0  0.04  1.0
  Fe  Fe1  1  0.0  0.0  0.77  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Na2FeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   2.65
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   98.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2FeB
_chemical_formula_sum   'Na4 Fe2 B2'
_cell_volume   119.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.96  1.0
  Na  Na1  2  -0.0  0.0  0.5  1.0
  Fe  Fe2  2  -0.0  0.0  0.23  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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