data_K2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   5.39
_cell_angle_alpha   107.24
_cell_angle_beta   107.24
_cell_angle_gamma   44.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HgTe
_chemical_formula_sum   'K2 Hg1 Te1'
_cell_volume   150.78
_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
  K  K1  1  0.01  0.0  0.15  1.0
  K  K2  1  0.63  0.0  0.64  1.0
  Hg  Hg0  1  0.72  0.0  0.21  1.0
  Te  Te3  1  0.13  0.0  0.66  1.0

data_K2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.9
_cell_length_b   5.39
_cell_length_c   6.51
_cell_angle_alpha   107.24
_cell_angle_beta   112.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HgTe
_chemical_formula_sum   'K2 Hg1 Te1'
_cell_volume   150.78
_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
  K  K0  1  0.0  0.15  0.01  1.0
  K  K1  1  0.0  0.64  0.63  1.0
  Hg  Hg2  1  0.0  0.21  0.72  1.0
  Te  Te3  1  0.0  0.66  0.13  1.0

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