data_AlCr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.69
_cell_angle_alpha   95.14
_cell_angle_beta   95.14
_cell_angle_gamma   33.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCr2Ni
_chemical_formula_sum   'Al1 Cr2 Ni1'
_cell_volume   48.46
_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  0.69  0.0  0.42  1.0
  Cr  Cr1  1  0.27  0.0  0.11  1.0
  Cr  Cr2  1  0.23  0.0  0.08  1.0
  Ni  Ni3  1  0.91  0.0  0.4  1.0

data_AlCr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.5
_cell_length_b   4.34
_cell_length_c   4.69
_cell_angle_alpha   95.14
_cell_angle_beta   90.0
_cell_angle_gamma   106.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCr2Ni
_chemical_formula_sum   'Al1 Cr2 Ni1'
_cell_volume   48.46
_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  0.31  0.58  1.0
  Cr  Cr1  1  0.0  0.73  0.89  1.0
  Cr  Cr2  1  0.0  0.77  0.92  1.0
  Ni  Ni3  1  0.0  0.09  0.6  1.0

Al Cr Cr Ni
Al Cr Cr Ni 0 3 o o o 1 2 o o o 