data_ZrAl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   140.21
_cell_angle_beta   134.61
_cell_angle_gamma   61.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Zn
_chemical_formula_sum   'Zr1 Al2 Zn1'
_cell_volume   71.35
_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
  Zr  Zr3  1  0.0  0.0  0.64  1.0
  Al  Al0  1  0.0  0.09  0.37  1.0
  Al  Al1  1  0.84  0.0  0.27  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0

data_ZrAl2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.18
_cell_length_c   5.41
_cell_angle_alpha   112.69
_cell_angle_beta   109.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Zn
_chemical_formula_sum   'Zr1 Al2 Zn1'
_cell_volume   71.35
_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
  Zr  Zr0  1  0.0  0.64  0.64  1.0
  Al  Al1  1  0.0  0.27  0.43  1.0
  Al  Al2  1  0.91  0.28  0.28  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

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