data_Zr2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PRu
_chemical_formula_sum   'Zr2 P1 Ru1'
_cell_volume   70.02
_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  Zr2  1  0.3  0.0  0.9  1.0
  Zr  Zr3  1  0.3  0.0  0.59  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.24  1.0

data_Zr2PRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2PRu
_chemical_formula_sum   'Zr2 P1 Ru1'
_cell_volume   70.03
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.3  0.0  0.59  1.0
  Zr  Zr1  1  0.3  0.0  0.9  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.24  1.0

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