data_FeSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSn2B
_chemical_formula_sum   'Fe1 Sn2 B1'
_cell_volume   71.98
_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
  Fe  Fe1  1  0.45  0.45  0.53  1.0
  Sn  Sn2  1  0.0  0.0  0.77  1.0
  Sn  Sn3  1  0.45  0.45  0.82  1.0
  B  B0  1  0.0  0.0  0.18  1.0

data_FeSn2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeSn2B
_chemical_formula_sum   'Fe2 Sn4 B2'
_cell_volume   143.96
_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
  Fe  Fe0  2  0.45  0.0  0.53  1.0
  Sn  Sn1  2  0.0  0.0  0.77  1.0
  Sn  Sn2  2  0.45  0.0  0.82  1.0
  B  B3  2  0.0  0.0  0.18  1.0

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