data_HgTeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   7.57
_cell_angle_alpha   120.7
_cell_angle_beta   120.7
_cell_angle_gamma   33.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeCl2
_chemical_formula_sum   'Hg1 Te1 Cl2'
_cell_volume   148.95
_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
  Hg  Hg2  1  0.16  0.0  0.2  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.69  0.0  0.07  1.0
  Cl  Cl1  1  0.62  0.0  0.33  1.0

data_HgTeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   6.46
_cell_length_c   7.01
_cell_angle_alpha   68.28
_cell_angle_beta   74.4
_cell_angle_gamma   73.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeCl2
_chemical_formula_sum   'Hg1 Te1 Cl2'
_cell_volume   148.95
_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
  Hg  Hg0  1  0.0  0.96  0.2  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.29  0.33  1.0
  Cl  Cl3  1  0.0  0.62  0.07  1.0

Hg Te Cl Cl
Hg Te Cl Cl 0 1 o o o 0 2 - o o 0 3 o o o 1 2 - o o 2 3 o o o 