data_Nb2CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   2.8
_cell_angle_alpha   100.87
_cell_angle_beta   100.87
_cell_angle_gamma   114.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CrRu
_chemical_formula_sum   'Nb2 Cr1 Ru1'
_cell_volume   61.72
_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  0.89  0.14  0.31  1.0
  Nb  Nb2  1  0.89  0.86  0.31  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.75  0.0  0.0  1.0

data_Nb2CrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   114.56
_cell_angle_beta   100.87
_cell_angle_gamma   100.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CrRu
_chemical_formula_sum   'Nb2 Cr1 Ru1'
_cell_volume   61.72
_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  Nb0  1  0.31  0.89  0.14  1.0
  Nb  Nb1  1  0.31  0.89  0.86  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.75  0.0  1.0

Nb Nb Cr Ru