data_Zr(AlNi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   6.38
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(AlNi)3
_chemical_formula_sum   'Zr2 Al6 Ni6'
_cell_volume   203.32
_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  Zr12  1  0.0  0.19  0.15  1.0
  Zr  Zr13  1  0.02  0.0  0.75  1.0
  Al  Al0  1  0.0  0.88  0.99  1.0
  Al  Al1  1  0.0  0.5  0.99  1.0
  Al  Al2  1  0.02  0.07  0.91  1.0
  Al  Al3  1  0.02  0.31  0.91  1.0
  Al  Al4  1  0.0  0.0  0.88  1.0
  Al  Al5  1  0.02  0.19  0.02  1.0
  Ni  Ni6  1  0.0  0.77  0.6  1.0
  Ni  Ni7  1  0.0  0.61  0.6  1.0
  Ni  Ni8  1  0.02  0.95  0.31  1.0
  Ni  Ni9  1  0.02  0.42  0.31  1.0
  Ni  Ni10  1  0.0  0.0  0.47  1.0
  Ni  Ni11  1  0.02  0.19  0.43  1.0

data_Zr(AlNi)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   6.38
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(AlNi)3
_chemical_formula_sum   'Zr2 Al6 Ni6'
_cell_volume   203.32
_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  0.19  0.15  1.0
  Zr  Zr1  1  0.02  0.0  0.75  1.0
  Al  Al2  1  0.0  0.0  0.88  1.0
  Al  Al3  1  0.0  0.5  0.99  1.0
  Al  Al4  1  0.0  0.88  0.99  1.0
  Al  Al5  1  0.02  0.07  0.91  1.0
  Al  Al6  1  0.02  0.19  0.02  1.0
  Al  Al7  1  0.02  0.31  0.91  1.0
  Ni  Ni8  1  0.0  0.0  0.47  1.0
  Ni  Ni9  1  0.0  0.61  0.6  1.0
  Ni  Ni10  1  0.0  0.77  0.6  1.0
  Ni  Ni11  1  0.02  0.19  0.43  1.0
  Ni  Ni12  1  0.02  0.42  0.31  1.0
  Ni  Ni13  1  0.02  0.95  0.31  1.0

Zr Zr Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni
Zr Zr Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni 0 7 o o o 0 11 o o o 1 6 o o o 2 6 o + o 2 4 o + o 3 5 o o o 4 6 o o o 4 7 o o + 5 7 o o + 8 9 o o o 10 12 o + o 11 13 o o o 12 13 o o o 