data_TaHg2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   157.35
_cell_angle_beta   142.27
_cell_angle_gamma   44.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2Cl
_chemical_formula_sum   'Ta1 Hg2 Cl1'
_cell_volume   107.54
_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
  Ta  Ta3  1  0.0  0.49  0.28  1.0
  Hg  Hg1  1  0.0  0.49  0.87  1.0
  Hg  Hg2  1  0.0  0.0  0.89  1.0
  Cl  Cl0  1  0.0  0.0  0.37  1.0

data_TaHg2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.98
_cell_length_c   7.7
_cell_angle_alpha   108.86
_cell_angle_beta   101.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2Cl
_chemical_formula_sum   'Ta1 Hg2 Cl1'
_cell_volume   107.54
_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
  Ta  Ta0  1  0.72  0.21  0.21  1.0
  Hg  Hg1  1  0.11  0.11  0.11  1.0
  Hg  Hg2  1  0.13  0.62  0.62  1.0
  Cl  Cl3  1  0.63  0.63  0.63  1.0

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