data_TlP2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   122.27
_cell_angle_beta   122.27
_cell_angle_gamma   86.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Ru
_chemical_formula_sum   'Tl1 P2 Ru1'
_cell_volume   67.19
_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
  Tl  Tl3  1  0.0  0.0  0.38  1.0
  P  P0  1  0.0  0.23  0.69  1.0
  P  P1  1  0.23  0.0  0.69  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_TlP2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   133.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlP2Ru
_chemical_formula_sum   'Tl2 P4 Ru2'
_cell_volume   134.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.38  1.0
  P  P1  4  0.38  0.38  0.46  1.0
  Ru  Ru2  2  0.0  0.0  0.0  1.0

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