data_ZrAl6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl6Ni
_chemical_formula_sum   'Zr1 Al6 Ni1'
_cell_volume   146.51
_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  Zr7  1  0.0  0.0  0.34  1.0
  Al  Al0  1  0.85  0.85  0.21  1.0
  Al  Al1  1  0.85  0.85  0.47  1.0
  Al  Al2  1  0.0  0.85  0.17  1.0
  Al  Al3  1  0.85  0.0  0.17  1.0
  Al  Al4  1  0.0  0.85  0.51  1.0
  Al  Al5  1  0.85  0.0  0.51  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0

data_ZrAl6Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAl6Ni
_chemical_formula_sum   'Zr2 Al12 Ni2'
_cell_volume   293.03
_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  2  0.0  0.0  0.34  1.0
  Al  Al1  4  0.43  0.43  0.17  1.0
  Al  Al2  4  0.43  0.43  0.51  1.0
  Al  Al3  2  0.35  0.5  0.21  1.0
  Al  Al4  2  0.35  0.5  0.47  1.0
  Ni  Ni5  2  0.0  0.0  0.0  1.0

Zr Al Al Al Al Al Al Ni
Zr Al Al Al Al Al Al Ni 0 1 - - o 0 2 - - o 0 4 - o o 0 6 - o o 0 3 o - o 0 5 o - o 1 3 + o o 1 4 o + o 2 5 + o o 2 6 o + o 3 4 - + o 3 7 o + o 4 7 + o o 5 6 - + o 