data_Fe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.2
_cell_length_b   12.2
_cell_length_c   12.2
_cell_angle_alpha   162.42
_cell_angle_beta   162.42
_cell_angle_gamma   24.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Sb
_chemical_formula_sum   'Fe8 Sb4'
_cell_volume   165.43
_cell_formula_units_Z   4
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  0.0  0.86  0.04  1.0
  Fe  Fe1  1  0.0  0.86  0.87  1.0
  Fe  Fe2  1  0.0  0.0  0.9  1.0
  Fe  Fe3  1  0.0  0.0  0.92  1.0
  Fe  Fe4  1  0.86  0.0  0.98  1.0
  Fe  Fe5  1  0.86  0.0  0.93  1.0
  Fe  Fe6  1  0.0  0.0  0.93  1.0
  Fe  Fe7  1  0.0  0.0  0.88  1.0
  Sb  Sb8  1  0.0  0.86  0.21  1.0
  Sb  Sb9  1  0.0  0.86  0.7  1.0
  Sb  Sb10  1  0.0  0.0  0.07  1.0
  Sb  Sb11  1  0.0  0.0  0.75  1.0

data_Fe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   12.2
_cell_angle_alpha   98.79
_cell_angle_beta   98.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Sb
_chemical_formula_sum   'Fe8 Sb4'
_cell_volume   165.43
_cell_formula_units_Z   4
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  0.02  0.0  0.89  1.0
  Fe  Fe1  1  0.07  0.0  0.07  1.0
  Fe  Fe2  1  0.07  0.0  0.93  1.0
  Fe  Fe3  1  0.08  0.0  0.08  1.0
  Fe  Fe4  1  0.1  0.0  0.1  1.0
  Fe  Fe5  1  0.12  0.0  0.12  1.0
  Fe  Fe6  1  0.83  0.86  0.83  1.0
  Fe  Fe7  1  0.99  0.86  0.99  1.0
  Sb  Sb8  1  0.16  0.86  0.16  1.0
  Sb  Sb9  1  0.25  0.0  0.25  1.0
  Sb  Sb10  1  0.66  0.86  0.66  1.0
  Sb  Sb11  1  0.93  0.0  0.93  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Sb Sb Sb Sb
Fe Fe Fe Fe Fe Fe Fe Fe Sb Sb Sb Sb 0 4 - + - 0 8 o o o 1 6 o + o 1 3 o + o 1 10 o + + 1 5 - + o 2 7 o o o 2 3 o o o 2 9 o - o 3 6 o o o 4 10 + o + 4 5 o o o 5 10 + o + 7 9 o - o 9 11 o + o 