data_TcPb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   136.36
_cell_angle_beta   136.36
_cell_angle_gamma   63.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPb2Au
_chemical_formula_sum   'Tc1 Pb2 Au1'
_cell_volume   87.43
_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  Tc3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.86  1.0
  Pb  Pb2  1  0.0  0.12  0.43  1.0
  Au  Au0  1  0.12  0.0  0.43  1.0

data_TcPb2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.71
_cell_angle_alpha   111.82
_cell_angle_beta   111.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPb2Au
_chemical_formula_sum   'Tc1 Pb2 Au1'
_cell_volume   87.43
_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
  Pb  Pb1  1  0.31  0.43  0.31  1.0
  Pb  Pb2  1  0.86  0.86  0.86  1.0
  Au  Au3  1  0.43  0.31  0.31  1.0

Tc Pb Pb Au
Tc Pb Pb Au 0 1 o o - 2 3 o o o 