data_Tc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   159.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Hg
_chemical_formula_sum   'Tc4 Hg2'
_cell_volume   100.38
_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  0.43  0.66  0.12  1.0
  Tc  Tc3  1  0.43  0.72  0.12  1.0
  Tc  Tc4  1  0.43  0.28  0.36  1.0
  Tc  Tc5  1  0.43  0.34  0.36  1.0
  Hg  Hg0  1  0.43  0.89  0.12  1.0
  Hg  Hg1  1  0.43  0.11  0.36  1.0

data_Tc2Hg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.86
_cell_length_b   4.49
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   100.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tc2Hg
_chemical_formula_sum   'Tc4 Hg2'
_cell_volume   100.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.28  0.38  0.78  1.0
  Tc  Tc1  2  0.34  0.38  0.84  1.0
  Hg  Hg2  2  0.11  0.38  0.61  1.0

Tc Tc Tc Tc Hg Hg