data_TcHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHgAu2
_chemical_formula_sum   'Tc1 Hg1 Au2'
_cell_volume   72.12
_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  0.15  1.0
  Hg  Hg2  1  0.96  0.0  0.32  1.0
  Au  Au0  1  0.96  0.0  0.08  1.0
  Au  Au1  1  0.0  0.0  0.85  1.0

data_TcHgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHgAu2
_chemical_formula_sum   'Tc1 Hg1 Au2'
_cell_volume   72.12
_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  0.15  1.0
  Hg  Hg1  1  0.96  0.0  0.32  1.0
  Au  Au2  1  0.0  0.0  0.85  1.0
  Au  Au3  1  0.96  0.0  0.08  1.0

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