data_KHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   5.35
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   99.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Te
_chemical_formula_sum   'K1 Hg2 Te1'
_cell_volume   131.21
_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  K2  1  0.62  0.0  0.76  1.0
  Hg  Hg0  1  0.03  0.0  0.24  1.0
  Hg  Hg1  1  0.24  0.68  0.54  1.0
  Te  Te3  1  0.93  0.68  0.46  1.0

data_KHg2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.35
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   99.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Te
_chemical_formula_sum   'K1 Hg2 Te1'
_cell_volume   131.21
_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  0.62  0.0  0.76  1.0
  Hg  Hg1  1  0.03  0.0  0.24  1.0
  Hg  Hg2  1  0.24  0.68  0.54  1.0
  Te  Te3  1  0.93  0.68  0.46  1.0

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