data_KHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   7.2
_cell_angle_alpha   116.32
_cell_angle_beta   116.32
_cell_angle_gamma   38.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg
_chemical_formula_sum   'K3 Hg3'
_cell_volume   242.4
_cell_formula_units_Z   3
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  K3  1  0.84  0.0  0.99  1.0
  K  K4  1  0.52  0.0  0.51  1.0
  K  K5  1  0.65  0.0  0.08  1.0
  Hg  Hg0  1  0.2  0.0  0.42  1.0
  Hg  Hg1  1  0.23  0.0  0.6  1.0
  Hg  Hg2  1  0.52  0.0  0.06  1.0

data_KHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   7.2
_cell_length_c   7.85
_cell_angle_alpha   116.32
_cell_angle_beta   109.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg
_chemical_formula_sum   'K3 Hg3'
_cell_volume   242.4
_cell_formula_units_Z   3
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  0.08  0.65  1.0
  K  K1  1  0.0  0.51  0.52  1.0
  K  K2  1  0.0  0.99  0.84  1.0
  Hg  Hg3  1  0.0  0.06  0.52  1.0
  Hg  Hg4  1  0.0  0.42  0.2  1.0
  Hg  Hg5  1  0.0  0.6  0.23  1.0

K K K Hg Hg Hg
K K K Hg Hg Hg 0 2 o o + 1 4 o o o 1 3 o o o 2 5 o o o 3 4 o o o 