data_TaHgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   131.14
_cell_angle_beta   131.14
_cell_angle_gamma   71.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHgCl2
_chemical_formula_sum   'Ta1 Hg1 Cl2'
_cell_volume   78.22
_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  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.22  1.0
  Cl  Cl0  1  0.15  0.0  0.11  1.0
  Cl  Cl1  1  0.0  0.15  0.11  1.0

data_TaHgCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   125.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaHgCl2
_chemical_formula_sum   'Ta2 Hg2 Cl4'
_cell_volume   156.43
_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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.28  0.5  0.78  1.0
  Cl  Cl2  4  0.47  0.42  0.04  1.0

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