data_FeAs2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.67
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   108.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAs2Ru
_chemical_formula_sum   'Fe1 As2 Ru1'
_cell_volume   62.14
_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  Fe2  1  0.64  0.0  1.0  1.0
  As  As0  1  0.2  0.0  0.22  1.0
  As  As1  1  0.61  0.34  0.01  1.0
  Ru  Ru3  1  0.16  0.34  0.22  1.0

data_FeAs2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.53
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAs2Ru
_chemical_formula_sum   'Fe1 As2 Ru1'
_cell_volume   62.14
_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  0.36  0.0  0.0  1.0
  As  As1  1  0.39  0.99  0.66  1.0
  As  As2  1  0.8  0.78  0.0  1.0
  Ru  Ru3  1  0.84  0.78  0.66  1.0

Fe As As Ru
Fe As As Ru 0 2 o o + 0 1 + o + 1 3 o o o 2 3 o o o 2 3 + o o 