data_Tc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   7.66
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Hg
_chemical_formula_sum   'Tc4 Hg2'
_cell_volume   99.29
_cell_formula_units_Z   2
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  0.58  0.66  0.0  1.0
  Tc  Tc3  1  0.81  0.49  0.33  1.0
  Tc  Tc4  1  0.98  0.17  0.33  1.0
  Tc  Tc5  1  0.2  1.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.39  0.83  0.33  1.0

data_Tc2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.65
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Hg
_chemical_formula_sum   'Tc4 Hg2'
_cell_volume   99.29
_cell_formula_units_Z   2
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  0.02  0.67  0.83  1.0
  Tc  Tc1  1  0.19  0.67  0.51  1.0
  Tc  Tc2  1  0.42  0.0  0.34  1.0
  Tc  Tc3  1  0.8  0.0  0.0  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  Hg  Hg5  1  0.61  0.67  0.17  1.0

Tc Tc Tc Tc Hg Hg
Tc Tc Tc Tc Hg Hg 0 5 o o o 0 1 o o o 1 2 o o o 2 4 + o o 2 3 + - o 3 4 o + o 3 5 o o o 4 5 o - o 