data_Tc13Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc13Pd
_chemical_formula_sum   'Tc26 Pd2'
_cell_volume   458.31
_cell_formula_units_Z   2
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  0.57  0.12  0.28  1.0
  Tc  Tc3  1  0.67  0.12  0.28  1.0
  Tc  Tc4  1  0.57  0.12  0.96  1.0
  Tc  Tc5  1  0.67  0.12  0.96  1.0
  Tc  Tc6  1  0.12  0.28  0.67  1.0
  Tc  Tc7  1  0.12  0.28  0.57  1.0
  Tc  Tc8  1  0.12  0.96  0.67  1.0
  Tc  Tc9  1  0.12  0.96  0.57  1.0
  Tc  Tc10  1  0.96  0.67  0.12  1.0
  Tc  Tc11  1  0.96  0.57  0.12  1.0
  Tc  Tc12  1  0.28  0.67  0.12  1.0
  Tc  Tc13  1  0.28  0.57  0.12  1.0
  Tc  Tc14  1  0.12  0.67  0.08  1.0
  Tc  Tc15  1  0.12  0.57  0.08  1.0
  Tc  Tc16  1  0.12  0.67  0.16  1.0
  Tc  Tc17  1  0.12  0.57  0.16  1.0
  Tc  Tc18  1  0.08  0.12  0.57  1.0
  Tc  Tc19  1  0.08  0.12  0.67  1.0
  Tc  Tc20  1  0.16  0.12  0.57  1.0
  Tc  Tc21  1  0.16  0.12  0.67  1.0
  Tc  Tc22  1  0.57  0.16  0.12  1.0
  Tc  Tc23  1  0.67  0.16  0.12  1.0
  Tc  Tc24  1  0.57  0.08  0.12  1.0
  Tc  Tc25  1  0.67  0.08  0.12  1.0
  Tc  Tc26  1  0.12  0.12  0.12  1.0
  Tc  Tc27  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.06  0.06  0.06  1.0
  Pd  Pd1  1  0.18  0.18  0.18  1.0

data_Tc13Pd
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   21.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Tc13Pd
_chemical_formula_sum   'Tc78 Pd6'
_cell_volume   1374.92
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.02  0.49  0.41  1.0
  Tc  Tc1  9  0.02  0.43  0.31  1.0
  Tc  Tc2  9  0.04  0.54  0.38  1.0
  Tc  Tc3  9  0.05  0.25  0.68  1.0
  Tc  Tc4  9  0.1  0.74  0.78  1.0
  Tc  Tc5  9  0.13  0.71  0.75  1.0
  Tc  Tc6  9  0.16  0.8  0.69  1.0
  Tc  Tc7  9  0.17  0.38  0.71  1.0
  Tc  Tc8  3  0.0  0.0  0.0  1.0
  Tc  Tc9  3  0.0  0.0  0.88  1.0
  Pd  Pd10  3  0.0  0.0  0.82  1.0
  Pd  Pd11  3  0.0  0.0  0.94  1.0

Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Tc Pd Pd