data_AlNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   4.4
_cell_angle_alpha   106.78
_cell_angle_beta   106.78
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi3
_chemical_formula_sum   'Al2 Ni6'
_cell_volume   92.54
_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  0.6  0.0  0.11  1.0
  Al  Al1  1  0.73  0.0  0.04  1.0
  Ni  Ni2  1  0.93  0.27  0.04  1.0
  Ni  Ni3  1  0.2  0.0  0.11  1.0
  Ni  Ni4  1  0.93  0.73  0.04  1.0
  Ni  Ni5  1  0.4  0.73  0.11  1.0
  Ni  Ni6  1  0.4  0.27  0.11  1.0
  Ni  Ni7  1  0.13  0.0  0.04  1.0

data_AlNi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.4
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   73.22
_cell_angle_gamma   73.22
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlNi3
_chemical_formula_sum   'Al2 Ni6'
_cell_volume   92.54
_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  0.04  0.07  0.0  1.0
  Ni  Ni1  2  0.04  0.27  0.27  1.0
  Ni  Ni2  2  0.04  0.27  0.73  1.0
  Ni  Ni3  2  0.04  0.47  0.0  1.0

Al Al Ni Ni Ni Ni Ni Ni