data_Cr2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   3.8
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PRu
_chemical_formula_sum   'Cr2 P1 Ru1'
_cell_volume   48.94
_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
  Cr  Cr0  1  0.36  0.9  0.66  1.0
  Cr  Cr1  1  0.36  0.9  0.05  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.36  1.0

data_Cr2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   3.8
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PRu
_chemical_formula_sum   'Cr2 P1 Ru1'
_cell_volume   48.94
_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
  Cr  Cr0  1  0.36  0.9  0.05  1.0
  Cr  Cr1  1  0.36  0.9  0.66  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.36  1.0

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