data_TcHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHg2
_chemical_formula_sum   'Tc2 Hg4'
_cell_volume   114.29
_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  Tc4  1  0.62  0.51  0.0  1.0
  Tc  Tc5  1  0.0  0.03  0.0  1.0
  Hg  Hg0  1  0.33  0.0  0.4  1.0
  Hg  Hg1  1  0.96  0.66  0.4  1.0
  Hg  Hg2  1  0.33  0.89  0.4  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

data_TcHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHg2
_chemical_formula_sum   'Tc2 Hg4'
_cell_volume   114.29
_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  -0.0  0.62  0.51  1.0
  Tc  Tc1  1  -0.0  0.0  0.03  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.4  0.33  0.89  1.0
  Hg  Hg4  1  0.4  0.33  0.0  1.0
  Hg  Hg5  1  0.4  0.96  0.66  1.0

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