data_PRuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   134.12
_cell_angle_beta   134.12
_cell_angle_gamma   66.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PRuPt2
_chemical_formula_sum   'P1 Ru1 Pt2'
_cell_volume   59.63
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.09  1.0
  Pt  Pt1  1  0.91  0.0  0.04  1.0
  Pt  Pt2  1  0.0  0.91  0.04  1.0

data_PRuPt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   123.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PRuPt2
_chemical_formula_sum   'P2 Ru2 Pt4'
_cell_volume   119.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  P  P0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.09  1.0
  Pt  Pt2  4  0.05  0.05  0.13  1.0

P Ru Pt Pt
P Ru Pt Pt 0 1 o o o 1 2 - o o 1 3 o - o 