data_Zr2AlNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   28.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlNi4
_chemical_formula_sum   'Zr4 Al2 Ni8'
_cell_volume   224.69
_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  0.51  0.87  0.48  1.0
  Zr  Zr11  1  0.0  0.74  0.23  1.0
  Zr  Zr12  1  0.0  0.74  0.95  1.0
  Zr  Zr13  1  0.51  0.87  0.69  1.0
  Al  Al0  1  0.0  0.0  0.86  1.0
  Al  Al1  1  0.0  0.0  0.6  1.0
  Ni  Ni2  1  0.0  0.0  0.97  1.0
  Ni  Ni3  1  0.0  0.0  0.72  1.0
  Ni  Ni4  1  0.0  0.74  0.5  1.0
  Ni  Ni5  1  0.51  0.87  0.25  1.0
  Ni  Ni6  1  0.0  0.0  0.47  1.0
  Ni  Ni7  1  0.0  0.0  0.21  1.0
  Ni  Ni8  1  0.51  0.87  0.48  1.0
  Ni  Ni9  1  0.0  0.74  0.22  1.0

data_Zr2AlNi4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   28.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlNi4
_chemical_formula_sum   'Zr4 Al2 Ni8'
_cell_volume   224.69
_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  0.74  0.23  1.0
  Zr  Zr1  1  -0.0  0.74  0.95  1.0
  Zr  Zr2  1  0.51  0.87  0.48  1.0
  Zr  Zr3  1  0.51  0.87  0.69  1.0
  Al  Al4  1  0.0  0.0  0.6  1.0
  Al  Al5  1  0.0  0.0  0.86  1.0
  Ni  Ni6  1  -0.0  0.74  0.22  1.0
  Ni  Ni7  1  -0.0  0.74  0.5  1.0
  Ni  Ni8  1  0.0  0.0  0.21  1.0
  Ni  Ni9  1  0.0  0.0  0.47  1.0
  Ni  Ni10  1  0.0  0.0  0.72  1.0
  Ni  Ni11  1  0.0  0.0  0.97  1.0
  Ni  Ni12  1  0.51  0.87  0.25  1.0
  Ni  Ni13  1  0.51  0.87  0.48  1.0

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