data_KHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   128.3
_cell_angle_beta   128.3
_cell_angle_gamma   76.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Te
_chemical_formula_sum   'K1 Hg2 Te1'
_cell_volume   126.08
_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  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.59  0.34  1.0
  Hg  Hg1  1  0.59  0.0  0.34  1.0
  Te  Te3  1  0.0  0.0  0.68  1.0

data_KHg2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   128.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHg2Te
_chemical_formula_sum   'K2 Hg4 Te2'
_cell_volume   252.16
_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
  K  K0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  4  0.2  0.2  0.75  1.0
  Te  Te2  2  0.0  0.0  0.68  1.0

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