data_AlZnFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53
_cell_length_b   8.53
_cell_length_c   8.53
_cell_angle_alpha   17.99
_cell_angle_beta   17.99
_cell_angle_gamma   17.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZnFe2
_chemical_formula_sum   'Al1 Zn1 Fe2'
_cell_volume   51.62
_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
  Zn  Zn3  1  0.0  0.0  0.58  1.0
  Fe  Fe1  1  0.0  0.0  0.85  1.0
  Fe  Fe2  1  0.0  0.0  0.31  1.0

data_AlZnFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   2.67
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlZnFe2
_chemical_formula_sum   'Al2 Zn2 Fe4'
_cell_volume   103.24
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.42  1.0
  Fe  Fe2  2  0.0  0.0  0.15  1.0
  Fe  Fe3  2  0.0  0.0  0.69  1.0

Al Zn Fe Fe
Al Zn Fe Fe 0 2 o o - 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 