data_KP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   6.67
_cell_angle_alpha   99.27
_cell_angle_beta   99.27
_cell_angle_gamma   45.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KP2Ru
_chemical_formula_sum   'K1 P2 Ru1'
_cell_volume   79.88
_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
  K  K0  1  0.0  0.0  0.0  1.0
  P  P1  1  1.0  0.0  0.21  1.0
  P  P2  1  0.46  0.0  0.36  1.0
  Ru  Ru3  1  0.23  0.0  0.28  1.0

data_KP2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.13
_cell_length_c   6.67
_cell_angle_alpha   99.27
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KP2Ru
_chemical_formula_sum   'K1 P2 Ru1'
_cell_volume   79.88
_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
  K  K0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.79  1.0
  P  P2  1  0.0  0.54  0.64  1.0
  Ru  Ru3  1  0.0  0.77  0.72  1.0

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