data_ZrPRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.0
_cell_angle_alpha   115.99
_cell_angle_beta   115.99
_cell_angle_gamma   39.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPRu2
_chemical_formula_sum   'Zr1 P1 Ru2'
_cell_volume   63.22
_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
  Zr  Zr3  1  0.76  0.0  0.15  1.0
  P  P0  1  0.24  0.0  0.01  1.0
  Ru  Ru1  1  0.47  0.0  0.91  1.0
  Ru  Ru2  1  0.18  0.0  1.0  1.0

data_ZrPRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.76
_cell_length_c   5.0
_cell_angle_alpha   115.99
_cell_angle_beta   90.0
_cell_angle_gamma   109.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPRu2
_chemical_formula_sum   'Zr1 P1 Ru2'
_cell_volume   63.22
_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
  Zr  Zr0  1  0.0  0.24  0.85  1.0
  P  P1  1  0.0  0.76  0.99  1.0
  Ru  Ru2  1  0.0  0.53  0.09  1.0
  Ru  Ru3  1  0.0  0.82  0.0  1.0

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