data_AlZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   144.86
_cell_angle_beta   129.93
_cell_angle_gamma   62.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn3
_chemical_formula_sum   'Al1 Zn3'
_cell_volume   63.64
_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  Zn1  1  0.0  0.23  0.24  1.0
  Zn  Zn2  1  0.0  0.0  0.5  1.0
  Zn  Zn3  1  0.59  0.0  0.26  1.0

data_AlZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.45
_cell_length_c   5.26
_cell_angle_alpha   115.03
_cell_angle_beta   107.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn3
_chemical_formula_sum   'Al1 Zn3'
_cell_volume   63.64
_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  Zn1  1  0.33  0.74  0.33  1.0
  Zn  Zn2  1  0.5  0.5  0.5  1.0
  Zn  Zn3  1  0.76  0.99  0.99  1.0

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