data_TcHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   15.03
_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   116.89
_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  0.0  0.0  0.18  1.0
  Tc  Tc5  1  0.0  0.0  0.86  1.0
  Hg  Hg0  1  1.0  0.73  0.2  1.0
  Hg  Hg1  1  1.0  0.73  0.83  1.0
  Hg  Hg2  1  1.0  0.73  0.52  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

data_TcHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.0
_cell_length_b   5.19
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcHg2
_chemical_formula_sum   'Tc4 Hg8'
_cell_volume   233.77
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.18  1.0
  Tc  Tc1  2  0.0  0.0  0.86  1.0
  Hg  Hg2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.23  0.5  0.2  1.0
  Hg  Hg4  2  0.23  0.5  0.52  1.0
  Hg  Hg5  2  0.23  0.5  0.83  1.0

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