data_AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi
_chemical_formula_sum   'Al4 Ni4'
_cell_volume   104.79
_cell_formula_units_Z   4
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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.48  0.48  0.48  1.0
  Al  Al2  1  0.0  0.0  0.97  1.0
  Al  Al3  1  0.0  0.0  0.94  1.0
  Ni  Ni4  1  0.48  0.48  0.46  1.0
  Ni  Ni5  1  0.48  0.48  0.42  1.0
  Ni  Ni6  1  0.0  0.0  0.91  1.0
  Ni  Ni7  1  0.48  0.48  0.4  1.0

data_AlNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlNi
_chemical_formula_sum   'Al8 Ni8'
_cell_volume   209.58
_cell_formula_units_Z   8
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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.94  1.0
  Al  Al2  2  0.0  0.0  0.97  1.0
  Al  Al3  2  0.49  0.0  0.49  1.0
  Ni  Ni4  2  0.0  0.0  0.91  1.0
  Ni  Ni5  2  0.49  0.0  0.39  1.0
  Ni  Ni6  2  0.49  0.0  0.42  1.0
  Ni  Ni7  2  0.49  0.0  0.46  1.0

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