data_FeMoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   132.01
_cell_angle_beta   132.01
_cell_angle_gamma   70.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMoRu2
_chemical_formula_sum   'Fe1 Mo1 Ru2'
_cell_volume   54.49
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.89  0.0  0.9  1.0
  Ru  Ru2  1  0.0  0.0  0.81  1.0
  Ru  Ru3  1  0.0  0.89  0.9  1.0

data_FeMoRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   4.65
_cell_angle_alpha   114.0
_cell_angle_beta   114.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMoRu2
_chemical_formula_sum   'Fe1 Mo1 Ru2'
_cell_volume   54.49
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.1  0.0  0.99  1.0
  Ru  Ru2  1  0.19  0.0  0.19  1.0
  Ru  Ru3  1  0.99  0.89  0.99  1.0

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