data_NaCr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   2.48
_cell_angle_alpha   99.06
_cell_angle_beta   99.06
_cell_angle_gamma   118.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2Ru
_chemical_formula_sum   'Na1 Cr2 Ru1'
_cell_volume   55.8
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.94  0.77  0.18  1.0
  Cr  Cr1  1  0.94  0.23  0.18  1.0
  Ru  Ru3  1  0.65  0.0  0.0  1.0

data_NaCr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   5.12
_cell_length_c   5.19
_cell_angle_alpha   116.96
_cell_angle_beta   99.06
_cell_angle_gamma   99.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2Ru
_chemical_formula_sum   'Na1 Cr2 Ru1'
_cell_volume   55.8
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.41  0.23  0.18  1.0
  Cr  Cr2  1  0.94  0.77  0.71  1.0
  Ru  Ru3  1  0.0  0.0  0.65  1.0

Na Cr Cr Ru
Na Cr Cr Ru 0 2 - o o 0 1 - - o 2 3 o o o 