data_KHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   143.23
_cell_angle_beta   132.04
_cell_angle_gamma   61.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Se
_chemical_formula_sum   'K1 Hg2 Se1'
_cell_volume   121.19
_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  0.05  0.0  0.33  1.0
  Hg  Hg1  1  0.0  0.64  0.26  1.0
  Se  Se3  1  0.0  0.0  0.58  1.0

data_KHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   5.29
_cell_length_c   6.51
_cell_angle_alpha   113.98
_cell_angle_beta   108.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Se
_chemical_formula_sum   'K1 Hg2 Se1'
_cell_volume   121.19
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.73  0.67  0.73  1.0
  Hg  Hg2  1  0.74  0.39  0.39  1.0
  Se  Se3  1  0.42  0.42  0.42  1.0

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