data_TcP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   138.42
_cell_angle_beta   138.42
_cell_angle_gamma   60.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcP2Au
_chemical_formula_sum   'Tc1 P2 Au1'
_cell_volume   60.43
_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  0.48  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.84  0.0  0.24  1.0
  Au  Au0  1  0.0  0.84  0.24  1.0

data_TcP2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   5.18
_cell_angle_alpha   110.79
_cell_angle_beta   110.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcP2Au
_chemical_formula_sum   'Tc1 P2 Au1'
_cell_volume   60.43
_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  0.52  0.0  0.52  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.76  0.0  0.6  1.0
  Au  Au3  1  0.6  0.84  0.6  1.0

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