data_Tc2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PPd
_chemical_formula_sum   'Tc2 P1 Pd1'
_cell_volume   55.76
_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  0.46  0.46  0.21  1.0
  Tc  Tc3  1  0.46  0.46  0.36  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.28  1.0

data_Tc2PPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tc2PPd
_chemical_formula_sum   'Tc4 P2 Pd2'
_cell_volume   111.51
_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
  Tc  Tc0  2  0.46  0.0  0.21  1.0
  Tc  Tc1  2  0.46  0.0  0.36  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.28  1.0

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