data_AlZn2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   4.74
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   92.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2Re
_chemical_formula_sum   'Al1 Zn2 Re1'
_cell_volume   59.38
_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  Zn2  1  0.99  0.37  0.2  1.0
  Zn  Zn3  1  0.47  0.37  0.52  1.0
  Re  Re1  1  0.23  0.0  0.36  1.0

data_AlZn2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.73
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2Re
_chemical_formula_sum   'Al1 Zn2 Re1'
_cell_volume   59.38
_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  0.01  0.8  0.63  1.0
  Zn  Zn2  1  0.53  0.48  0.63  1.0
  Re  Re3  1  0.77  0.64  0.0  1.0

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