data_AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi
_chemical_formula_sum   'Al2 Ni2'
_cell_volume   51.81
_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
  Al  Al0  1  0.37  0.79  0.8  1.0
  Al  Al1  1  0.0  0.58  0.17  1.0
  Ni  Ni2  1  0.37  0.79  0.0  1.0
  Ni  Ni3  1  0.0  0.58  0.97  1.0

data_AlNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlNi
_chemical_formula_sum   'Al2 Ni2'
_cell_volume   51.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.6  0.32  1.0
  Ni  Ni1  2  0.18  0.6  0.52  1.0

Al Al Ni Ni
Al Al Ni Ni 0 3 o o o 0 2 o o + 1 2 o o o 1 3 o o - 2 3 o o - 