data_VPRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.82
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   105.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VPRu2
_chemical_formula_sum   'V1 P1 Ru2'
_cell_volume   53.54
_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
  V  V3  1  0.53  0.91  0.61  1.0
  P  P0  1  0.88  0.0  0.67  1.0
  Ru  Ru1  1  0.91  0.91  0.96  1.0
  Ru  Ru2  1  0.87  0.0  0.33  1.0

data_VPRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.82
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   105.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VPRu2
_chemical_formula_sum   'V1 P1 Ru2'
_cell_volume   53.54
_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
  V  V0  1  0.53  0.91  0.61  1.0
  P  P1  1  0.88  0.0  0.67  1.0
  Ru  Ru2  1  0.87  0.0  0.33  1.0
  Ru  Ru3  1  0.91  0.91  0.96  1.0

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