data_Nb2AlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   137.93
_cell_angle_beta   137.93
_cell_angle_gamma   61.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlRu2
_chemical_formula_sum   'Nb2 Al1 Ru2'
_cell_volume   95.24
_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
  Nb  Nb1  1  0.0  0.15  0.58  1.0
  Nb  Nb2  1  0.15  0.0  0.58  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.37  1.0
  Ru  Ru4  1  0.0  0.0  0.95  1.0

data_Nb2AlRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   120.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2AlRu2
_chemical_formula_sum   'Nb4 Al2 Ru4'
_cell_volume   190.49
_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
  Nb  Nb0  4  0.5  0.07  0.57  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.05  0.0  0.05  1.0
  Ru  Ru3  2  0.13  0.5  0.63  1.0

Nb Nb Al Ru Ru