data_CaFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.61
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeRu2
_chemical_formula_sum   'Ca1 Fe1 Ru2'
_cell_volume   66.08
_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
  Ca  Ca0  1  0.0  0.0  0.34  1.0
  Fe  Fe1  1  0.39  0.8  0.43  1.0
  Ru  Ru2  1  0.0  0.0  0.49  1.0
  Ru  Ru3  1  0.39  0.8  0.27  1.0

data_CaFeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.61
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeRu2
_chemical_formula_sum   'Ca1 Fe1 Ru2'
_cell_volume   66.08
_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
  Ca  Ca0  1  0.0  0.0  0.34  1.0
  Fe  Fe1  1  0.39  0.8  0.43  1.0
  Ru  Ru2  1  0.0  0.0  0.49  1.0
  Ru  Ru3  1  0.39  0.8  0.27  1.0

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