data_AlGaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   138.56
_cell_angle_beta   138.56
_cell_angle_gamma   60.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGaNi
_chemical_formula_sum   'Al1 Ga1 Ni1'
_cell_volume   40.85
_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  0.06  1.0
  Ga  Ga1  1  0.0  0.0  0.58  1.0
  Ni  Ni2  1  0.0  0.0  0.24  1.0

data_AlGaNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   120.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlGaNi
_chemical_formula_sum   'Al2 Ga2 Ni2'
_cell_volume   81.69
_cell_formula_units_Z   2
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  0.44  0.5  0.94  1.0
  Ga  Ga1  2  0.42  0.0  0.42  1.0
  Ni  Ni2  2  0.26  0.5  0.76  1.0

Al Ga Ni
Al Ga Ni 0 2 o o o 1 2 o o o 