data_TcTePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   4.42
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   108.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcTePb2
_chemical_formula_sum   'Tc1 Te1 Pb2'
_cell_volume   116.55
_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  0.0  0.0  0.0  1.0
  Te  Te3  1  0.55  0.0  0.0  1.0
  Pb  Pb0  1  0.95  0.21  0.48  1.0
  Pb  Pb1  1  0.4  0.21  0.68  1.0

data_TcTePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   5.1
_cell_length_c   5.45
_cell_angle_alpha   108.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcTePb2
_chemical_formula_sum   'Tc1 Te1 Pb2'
_cell_volume   116.55
_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  0.0  0.0  1.0
  Te  Te1  1  0.0  0.45  0.0  1.0
  Pb  Pb2  1  0.79  0.05  0.52  1.0
  Pb  Pb3  1  0.79  0.6  0.32  1.0

Tc Te Pb Pb
Tc Te Pb Pb 0 2 - o - 0 2 - o o 0 1 - o o 0 1 o o o 1 3 o o - 2 3 + o o 