data_Fe5Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Sb
_chemical_formula_sum   'Fe5 Sb1'
_cell_volume   70.72
_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  0.82  0.0  0.05  1.0
  Fe  Fe1  1  0.82  0.42  0.05  1.0
  Fe  Fe2  1  0.59  0.44  0.05  1.0
  Fe  Fe3  1  0.23  0.29  0.0  1.0
  Fe  Fe4  1  0.0  0.58  0.0  1.0
  Sb  Sb5  1  0.0  0.0  0.0  1.0

data_Fe5Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Sb
_chemical_formula_sum   'Fe5 Sb1'
_cell_volume   70.72
_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  0.0  0.23  0.29  1.0
  Fe  Fe1  1  0.0  0.0  0.58  1.0
  Fe  Fe2  1  0.05  0.59  0.44  1.0
  Fe  Fe3  1  0.05  0.82  0.42  1.0
  Fe  Fe4  1  0.05  0.82  0.0  1.0
  Sb  Sb5  1  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Fe Sb
Fe Fe Fe Fe Fe Sb 0 5 + o o 1 4 + o o 1 2 o o o 2 3 o o o 3 5 o o o 