data_Tc2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   3.82
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   104.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PPd
_chemical_formula_sum   'Tc2 P1 Pd1'
_cell_volume   57.4
_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
  Tc  Tc2  1  0.81  0.91  0.99  1.0
  Tc  Tc3  1  0.78  0.91  0.16  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.33  0.0  0.58  1.0

data_Tc2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.82
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   104.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PPd
_chemical_formula_sum   'Tc2 P1 Pd1'
_cell_volume   57.4
_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
  Tc  Tc0  1  0.78  0.91  0.16  1.0
  Tc  Tc1  1  0.81  0.91  0.99  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.33  0.0  0.58  1.0

Tc Tc P Pd
Tc Tc P Pd 0 2 + + + 0 1 o o + 0 3 + + o 0 3 o + o 1 3 + + o 1 3 o + o 2 3 o o o 2 3 o o - 2 3 - o - 3 3 + o o 