data_Cu2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   147.22
_cell_angle_beta   133.95
_cell_angle_gamma   57.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PRu
_chemical_formula_sum   'Cu2 P1 Ru1'
_cell_volume   50.22
_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
  Cu  Cu0  1  0.0  0.98  0.47  1.0
  Cu  Cu1  1  0.43  0.0  0.97  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.44  1.0

data_Cu2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.96
_cell_length_c   5.06
_cell_angle_alpha   113.02
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PRu
_chemical_formula_sum   'Cu2 P1 Ru1'
_cell_volume   50.22
_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
  Cu  Cu0  1  0.0  0.97  0.54  1.0
  Cu  Cu1  1  0.02  0.49  0.49  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.44  0.44  1.0

Cu Cu P Ru