data_TcPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.97
_cell_angle_alpha   98.32
_cell_angle_beta   98.32
_cell_angle_gamma   33.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPd2Au
_chemical_formula_sum   'Tc1 Pd2 Au1'
_cell_volume   62.69
_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
  Pd  Pd1  1  0.69  0.0  0.16  1.0
  Pd  Pd2  1  0.76  0.0  0.75  1.0
  Au  Au0  1  0.23  0.0  0.46  1.0

data_TcPd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.81
_cell_length_c   4.97
_cell_angle_alpha   98.32
_cell_angle_beta   90.0
_cell_angle_gamma   106.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPd2Au
_chemical_formula_sum   'Tc1 Pd2 Au1'
_cell_volume   62.69
_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
  Pd  Pd1  1  0.0  0.24  0.25  1.0
  Pd  Pd2  1  0.0  0.31  0.84  1.0
  Au  Au3  1  0.0  0.77  0.54  1.0

Tc Pd Pd Au
Tc Pd Pd Au 0 2 - o - 0 1 - o o 0 3 o o o 0 3 o o - 1 2 o o - 1 3 + o o 1 3 o o o 2 3 + o o 2 3 o o o 3 3 + - o 