data_Fe2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.25
_cell_angle_alpha   111.09
_cell_angle_beta   111.09
_cell_angle_gamma   33.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PRu
_chemical_formula_sum   'Fe2 P1 Ru1'
_cell_volume   44.56
_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  0.08  0.0  0.1  1.0
  Fe  Fe1  1  0.42  0.0  0.81  1.0
  P  P2  1  0.27  0.0  0.29  1.0
  Ru  Ru3  1  0.84  0.0  0.71  1.0

data_Fe2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.25
_cell_length_c   4.53
_cell_angle_alpha   111.09
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PRu
_chemical_formula_sum   'Fe2 P1 Ru1'
_cell_volume   44.56
_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  0.1  0.08  1.0
  Fe  Fe1  1  0.0  0.81  0.42  1.0
  P  P2  1  0.0  0.29  0.27  1.0
  Ru  Ru3  1  0.0  0.71  0.84  1.0

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