data_Sr2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   142.78
_cell_angle_beta   131.04
_cell_angle_gamma   63.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2PRu
_chemical_formula_sum   'Sr2 P1 Ru1'
_cell_volume   103.11
_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
  Sr  Sr2  1  0.0  0.0  0.12  1.0
  Sr  Sr3  1  0.0  0.53  0.26  1.0
  P  P0  1  0.0  0.0  0.58  1.0
  Ru  Ru1  1  0.95  0.0  0.46  1.0

data_Sr2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.07
_cell_length_c   6.12
_cell_angle_alpha   114.48
_cell_angle_beta   108.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2PRu
_chemical_formula_sum   'Sr2 P1 Ru1'
_cell_volume   103.11
_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
  Sr  Sr0  1  0.0  0.12  0.12  1.0
  Sr  Sr1  1  0.47  0.72  0.72  1.0
  P  P2  1  0.0  0.58  0.58  1.0
  Ru  Ru3  1  0.0  0.46  0.51  1.0

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