data_Zr2Al2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   147.79
_cell_angle_beta   147.79
_cell_angle_gamma   46.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al2Ni
_chemical_formula_sum   'Zr2 Al2 Ni1'
_cell_volume   101.2
_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  0.0  0.97  0.26  1.0
  Zr  Zr4  1  0.97  0.0  0.26  1.0
  Al  Al0  1  0.0  0.0  0.72  1.0
  Al  Al1  1  0.0  0.0  0.34  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Zr2Al2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   113.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2Al2Ni
_chemical_formula_sum   'Zr4 Al4 Ni2'
_cell_volume   202.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.28  0.02  0.3  1.0
  Al  Al1  2  0.22  0.5  0.72  1.0
  Al  Al2  2  0.34  0.0  0.34  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Zr Zr Al Al Ni