data_AlSi3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   144.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi3Ni2
_chemical_formula_sum   'Al1 Si3 Ni2'
_cell_volume   74.77
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.86  0.98  0.0  1.0
  Si  Si4  1  0.86  0.02  0.0  1.0
  Si  Si5  1  0.86  0.0  0.75  1.0
  Ni  Ni1  1  0.86  0.78  0.75  1.0
  Ni  Ni2  1  0.86  0.22  0.75  1.0

data_AlSi3Ni2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.73
_cell_length_c   6.03
_cell_angle_alpha   107.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi3Ni2
_chemical_formula_sum   'Al1 Si3 Ni2'
_cell_volume   74.77
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  -0.0  0.98  0.84  1.0
  Si  Si2  1  -0.0  0.02  0.89  1.0
  Si  Si3  1  0.75  0.0  0.86  1.0
  Ni  Ni4  1  0.75  0.22  0.08  1.0
  Ni  Ni5  1  0.75  0.78  0.65  1.0

Al Si Si Si Ni Ni
Al Si Si Si Ni Ni 0 1 - - o 0 4 - - - 1 2 o + o 1 3 o + - 1 4 o o - 2 3 o o - 2 5 o o - 3 4 o - o 3 5 o o o 