data_AlNi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   129.45
_cell_angle_beta   129.45
_cell_angle_gamma   74.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2Ru
_chemical_formula_sum   'Al1 Ni2 Ru1'
_cell_volume   49.59
_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
  Ni  Ni1  1  0.88  0.0  0.75  1.0
  Ni  Ni2  1  0.0  0.0  0.51  1.0
  Ru  Ru3  1  0.0  0.88  0.75  1.0

data_AlNi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   4.4
_cell_angle_alpha   115.27
_cell_angle_beta   115.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2Ru
_chemical_formula_sum   'Al1 Ni2 Ru1'
_cell_volume   49.59
_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
  Ni  Ni1  1  0.51  0.51  0.51  1.0
  Ni  Ni2  1  0.75  0.87  0.87  1.0
  Ru  Ru3  1  0.87  0.75  0.87  1.0

Al Ni Ni Ru