data_HgTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   10.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeSe2
_chemical_formula_sum   'Hg1 Te1 Se2'
_cell_volume   113.0
_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  0.66  0.0  0.41  1.0
  Te  Te3  1  0.0  0.0  0.65  1.0
  Se  Se1  1  0.0  0.0  0.18  1.0
  Se  Se2  1  0.66  0.0  0.42  1.0

data_HgTeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.6
_cell_length_c   10.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeSe2
_chemical_formula_sum   'Hg1 Te1 Se2'
_cell_volume   113.0
_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  0.66  0.41  1.0
  Te  Te1  1  0.0  0.0  0.65  1.0
  Se  Se2  1  0.0  0.0  0.18  1.0
  Se  Se3  1  0.0  0.66  0.42  1.0

Hg Te Se Se
Hg Te Se Se 0 3 o o o 0 1 + o o 0 1 o o o 0 2 + o o 0 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 - o o 2 3 o o o 