data_TcHg2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHg2Cl
_chemical_formula_sum   'Tc1 Hg2 Cl1'
_cell_volume   91.17
_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  0.54  0.54  0.9  1.0
  Hg  Hg1  1  0.54  0.54  0.11  1.0
  Hg  Hg2  1  0.0  0.0  0.96  1.0
  Cl  Cl0  1  0.0  0.0  0.43  1.0

data_TcHg2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcHg2Cl
_chemical_formula_sum   'Tc2 Hg4 Cl2'
_cell_volume   182.35
_cell_formula_units_Z   2
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  0.04  0.5  0.9  1.0
  Hg  Hg1  2  0.0  0.0  0.96  1.0
  Hg  Hg2  2  0.04  0.5  0.11  1.0
  Cl  Cl3  2  0.0  0.0  0.43  1.0

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