data_AlFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   3.33
_cell_angle_alpha   95.92
_cell_angle_beta   95.92
_cell_angle_gamma   101.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeSb2
_chemical_formula_sum   'Al1 Fe1 Sb2'
_cell_volume   76.93
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.08  0.0  0.0  1.0
  Sb  Sb2  1  0.27  0.1  0.64  1.0
  Sb  Sb3  1  0.27  0.9  0.64  1.0

data_AlFeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   101.84
_cell_angle_beta   95.92
_cell_angle_gamma   95.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeSb2
_chemical_formula_sum   'Al1 Fe1 Sb2'
_cell_volume   76.93
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.08  0.0  1.0
  Sb  Sb2  1  0.64  0.27  0.1  1.0
  Sb  Sb3  1  0.64  0.27  0.9  1.0

Al Fe Sb Sb
Al Fe Sb Sb 0 1 o o o 2 3 o - o 