data_TcPb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   8.21
_cell_angle_alpha   104.25
_cell_angle_beta   104.25
_cell_angle_gamma   29.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPb5
_chemical_formula_sum   'Tc1 Pb5'
_cell_volume   176.82
_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  Tc5  1  0.43  0.0  0.5  1.0
  Pb  Pb0  1  0.09  0.0  0.87  1.0
  Pb  Pb1  1  0.03  0.0  0.46  1.0
  Pb  Pb2  1  0.68  0.0  0.58  1.0
  Pb  Pb3  1  0.29  0.0  0.83  1.0
  Pb  Pb4  1  0.6  0.0  0.19  1.0

data_TcPb5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   6.71
_cell_length_c   8.21
_cell_angle_alpha   104.25
_cell_angle_beta   90.0
_cell_angle_gamma   104.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPb5
_chemical_formula_sum   'Tc1 Pb5'
_cell_volume   176.82
_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  0.0  0.57  0.5  1.0
  Pb  Pb1  1  0.0  0.32  0.42  1.0
  Pb  Pb2  1  0.0  0.4  0.81  1.0
  Pb  Pb3  1  0.0  0.71  0.17  1.0
  Pb  Pb4  1  0.0  0.91  0.13  1.0
  Pb  Pb5  1  0.0  0.97  0.54  1.0

Tc Pb Pb Pb Pb Pb
Tc Pb Pb Pb Pb Pb 0 3 o o o 0 2 o o o 0 5 o o o 1 4 o o o 1 2 o o o 1 5 o o + 2 5 - o o 2 2 + - o 2 3 - o o 2 4 o o o 3 5 o o o 4 5 o o + 5 5 + - o 