data_AlSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiNi
_chemical_formula_sum   'Al1 Si1 Ni1'
_cell_volume   40.03
_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  Si2  1  0.95  0.13  0.51  1.0
  Ni  Ni1  1  0.0  0.26  0.51  1.0

data_AlSiNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.91
_cell_length_b   3.03
_cell_length_c   3.91
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlSiNi
_chemical_formula_sum   'Al1 Si1 Ni1'
_cell_volume   40.03
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.95  0.5  0.13  1.0
  Ni  Ni2  1  0.0  0.5  0.26  1.0

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