data_InP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   151.51
_cell_angle_beta   133.3
_cell_angle_gamma   55.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InP2Ru
_chemical_formula_sum   'In1 P2 Ru1'
_cell_volume   72.19
_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
  In  In0  1  0.0  0.0  0.25  1.0
  P  P1  1  0.46  0.0  0.94  1.0
  P  P2  1  0.0  0.35  0.31  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_InP2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.71
_cell_length_c   5.94
_cell_angle_alpha   113.35
_cell_angle_beta   104.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InP2Ru
_chemical_formula_sum   'In1 P2 Ru1'
_cell_volume   72.19
_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
  In  In0  1  0.75  0.75  0.75  1.0
  P  P1  1  0.52  0.06  0.52  1.0
  P  P2  1  0.69  0.04  0.04  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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