data_NaMo2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   147.38
_cell_angle_beta   130.49
_cell_angle_gamma   60.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMo2Ru
_chemical_formula_sum   'Na1 Mo2 Ru1'
_cell_volume   64.33
_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
  Mo  Mo0  1  0.52  0.0  0.51  1.0
  Mo  Mo1  1  0.0  0.27  0.17  1.0
  Ru  Ru3  1  0.0  0.0  0.67  1.0

data_NaMo2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.53
_cell_length_c   5.41
_cell_angle_alpha   114.76
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMo2Ru
_chemical_formula_sum   'Na1 Mo2 Ru1'
_cell_volume   64.33
_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
  Mo  Mo1  1  0.0  0.51  0.99  1.0
  Mo  Mo2  1  0.73  0.9  0.9  1.0
  Ru  Ru3  1  0.0  0.67  0.67  1.0

Na Mo Mo Ru
Na Mo Mo Ru 0 2 o o o 0 1 o o o 0 1 - o - 0 3 o o - 1 3 + o o 1 2 + o + 2 3 o o - 