data_ZrAl3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl3Ni2
_chemical_formula_sum   'Zr2 Al6 Ni4'
_cell_volume   212.9
_cell_formula_units_Z   2
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  Zr10  1  0.0  0.0  0.66  1.0
  Zr  Zr11  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.26  0.69  0.99  1.0
  Al  Al1  1  0.74  0.69  0.99  1.0
  Al  Al2  1  0.0  0.51  0.99  1.0
  Al  Al3  1  0.31  0.75  0.33  1.0
  Al  Al4  1  0.83  0.75  0.33  1.0
  Al  Al5  1  0.57  0.94  0.33  1.0
  Ni  Ni6  1  0.57  0.48  0.3  1.0
  Ni  Ni7  1  0.0  0.97  0.96  1.0
  Ni  Ni8  1  0.0  0.97  0.02  1.0
  Ni  Ni9  1  0.57  0.48  0.36  1.0

data_ZrAl3Ni2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl3Ni2
_chemical_formula_sum   'Zr2 Al6 Ni4'
_cell_volume   212.9
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.66  1.0
  Al  Al2  1  -0.0  0.51  0.99  1.0
  Al  Al3  1  0.26  0.69  0.99  1.0
  Al  Al4  1  0.31  0.75  0.33  1.0
  Al  Al5  1  0.57  0.94  0.33  1.0
  Al  Al6  1  0.74  0.69  0.99  1.0
  Al  Al7  1  0.83  0.75  0.33  1.0
  Ni  Ni8  1  -0.0  0.97  0.02  1.0
  Ni  Ni9  1  -0.0  0.97  0.96  1.0
  Ni  Ni10  1  0.57  0.48  0.3  1.0
  Ni  Ni11  1  0.57  0.48  0.36  1.0

Zr Zr Al Al Al Al Al Al Ni Ni Ni Ni
Zr Zr Al Al Al Al Al Al Ni Ni Ni Ni 0 11 - - o 0 7 - - o 0 6 - - o 0 3 - - o 0 10 o - + 0 9 o - o 0 1 o o + 1 10 o - o 1 3 - - - 1 9 o - - 2 4 o o o 3 9 + o o 3 10 + o + 5 7 o o o 6 8 o o o 6 11 o o o 8 11 o o o 