data_TlP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.4
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   107.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Ru
_chemical_formula_sum   'Tl1 P2 Ru1'
_cell_volume   76.01
_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
  Tl  Tl3  1  0.25  0.7  0.75  1.0
  P  P0  1  0.25  0.0  0.8  1.0
  P  P1  1  0.88  0.7  0.93  1.0
  Ru  Ru2  1  0.47  0.0  0.34  1.0

data_TlP2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.78
_cell_length_c   6.21
_cell_angle_alpha   107.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Ru
_chemical_formula_sum   'Tl1 P2 Ru1'
_cell_volume   76.01
_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
  Tl  Tl0  1  0.3  0.75  0.25  1.0
  P  P1  1  0.0  0.75  0.2  1.0
  P  P2  1  0.3  0.12  0.07  1.0
  Ru  Ru3  1  0.0  0.53  0.66  1.0

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