data_CaFe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.38
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Ru
_chemical_formula_sum   'Ca1 Fe2 Ru1'
_cell_volume   70.02
_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  0.0  1.0
  Fe  Fe1  1  0.57  0.69  0.14  1.0
  Fe  Fe2  1  0.57  0.69  0.44  1.0
  Ru  Ru3  1  0.0  0.0  0.29  1.0

data_CaFe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.38
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Ru
_chemical_formula_sum   'Ca1 Fe2 Ru1'
_cell_volume   70.02
_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  0.0  1.0
  Fe  Fe1  1  0.57  0.69  0.14  1.0
  Fe  Fe2  1  0.57  0.69  0.44  1.0
  Ru  Ru3  1  0.0  0.0  0.29  1.0

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