data_Y2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   121.72
_cell_angle_beta   121.72
_cell_angle_gamma   87.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2PRu
_chemical_formula_sum   'Y2 P1 Ru1'
_cell_volume   81.52
_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
  Y  Y2  1  0.0  0.39  0.78  1.0
  Y  Y3  1  0.39  0.0  0.78  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.56  1.0

data_Y2PRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   133.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2PRu
_chemical_formula_sum   'Y4 P2 Ru2'
_cell_volume   163.05
_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
  Y  Y0  4  0.42  0.2  0.61  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.44  0.0  0.44  1.0

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