data_FeSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.68
_cell_angle_alpha   104.27
_cell_angle_beta   104.27
_cell_angle_gamma   78.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSn2B
_chemical_formula_sum   'Fe1 Sn2 B1'
_cell_volume   65.31
_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  0.94  0.0  0.17  1.0
  Sn  Sn2  1  0.82  0.0  0.54  1.0
  Sn  Sn3  1  0.06  0.0  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_FeSn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.67
_cell_angle_alpha   98.74
_cell_angle_beta   103.85
_cell_angle_gamma   101.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSn2B
_chemical_formula_sum   'Fe1 Sn2 B1'
_cell_volume   65.31
_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  Fe0  1  0.77  0.0  0.83  1.0
  Sn  Sn1  1  0.27  0.0  0.21  1.0
  Sn  Sn2  1  0.28  0.0  0.46  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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