data_TaHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHgCl2
_chemical_formula_sum   'Ta1 Hg1 Cl2'
_cell_volume   91.72
_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  0.0  0.41  1.0
  Hg  Hg2  1  0.57  0.0  0.8  1.0
  Cl  Cl0  1  0.57  0.0  0.5  1.0
  Cl  Cl1  1  0.0  0.0  0.84  1.0

data_TaHgCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.39
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHgCl2
_chemical_formula_sum   'Ta1 Hg1 Cl2'
_cell_volume   91.72
_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  0.0  0.0  0.41  1.0
  Hg  Hg1  1  0.0  0.57  0.8  1.0
  Cl  Cl2  1  0.0  0.0  0.84  1.0
  Cl  Cl3  1  0.0  0.57  0.5  1.0

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