data_Tc2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.46
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PAu
_chemical_formula_sum   'Tc2 P1 Au1'
_cell_volume   61.36
_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  0.23  0.26  1.0
  Tc  Tc3  1  0.52  0.0  0.26  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.52  0.23  0.0  1.0

data_Tc2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.46
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PAu
_chemical_formula_sum   'Tc2 P1 Au1'
_cell_volume   61.36
_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  0.23  0.26  1.0
  Tc  Tc1  1  0.52  0.0  0.26  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.52  0.23  -0.0  1.0

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