data_ZrAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   139.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlNi
_chemical_formula_sum   'Zr2 Al2 Ni2'
_cell_volume   96.31
_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  Zr4  1  0.85  0.94  0.3  1.0
  Zr  Zr5  1  0.85  0.06  0.89  1.0
  Al  Al0  1  0.85  0.19  0.89  1.0
  Al  Al1  1  0.85  0.81  0.3  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.6  1.0

data_ZrAlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   5.19
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   110.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlNi
_chemical_formula_sum   'Zr2 Al2 Ni2'
_cell_volume   96.31
_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  0.06  0.11  0.21  1.0
  Zr  Zr1  1  0.94  0.7  0.09  1.0
  Al  Al2  1  0.19  0.11  0.34  1.0
  Al  Al3  1  0.81  0.7  0.96  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.4  0.0  1.0

Zr Zr Al Al Ni Ni