data_ZrAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlNi
_chemical_formula_sum   'Zr3 Al3 Ni3'
_cell_volume   156.52
_cell_formula_units_Z   3
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  Zr6  1  0.19  0.84  0.23  1.0
  Zr  Zr7  1  0.0  0.68  0.23  1.0
  Zr  Zr8  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.31  0.93  0.0  1.0
  Al  Al1  1  0.49  0.59  0.0  1.0
  Al  Al2  1  0.38  0.0  0.0  1.0
  Ni  Ni3  1  0.56  0.23  0.23  1.0
  Ni  Ni4  1  0.74  0.29  0.23  1.0
  Ni  Ni5  1  0.89  0.0  0.23  1.0

data_ZrAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlNi
_chemical_formula_sum   'Zr3 Al3 Ni3'
_cell_volume   156.52
_cell_formula_units_Z   3
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  0.23  0.0  0.68  1.0
  Zr  Zr2  1  0.23  0.19  0.84  1.0
  Al  Al3  1  -0.0  0.31  0.93  1.0
  Al  Al4  1  -0.0  0.49  0.59  1.0
  Al  Al5  1  -0.0  0.38  0.0  1.0
  Ni  Ni6  1  0.23  0.56  0.23  1.0
  Ni  Ni7  1  0.23  0.74  0.29  1.0
  Ni  Ni8  1  0.23  0.89  0.0  1.0

Zr Zr Zr Al Al Al Ni Ni Ni