data_ZrAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   2.79
_cell_angle_alpha   93.74
_cell_angle_beta   93.74
_cell_angle_gamma   114.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ni
_chemical_formula_sum   'Zr1 Al2 Ni1'
_cell_volume   66.26
_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  0.76  0.0  0.0  1.0
  Al  Al0  1  0.21  0.83  0.38  1.0
  Al  Al1  1  0.21  0.17  0.38  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_ZrAl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   114.97
_cell_angle_beta   93.74
_cell_angle_gamma   93.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Ni
_chemical_formula_sum   'Zr1 Al2 Ni1'
_cell_volume   66.26
_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  0.76  0.0  1.0
  Al  Al1  1  0.38  0.21  0.17  1.0
  Al  Al2  1  0.38  0.21  0.83  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Zr Al Al Ni