data_KHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   132.58
_cell_angle_beta   125.94
_cell_angle_gamma   74.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg3
_chemical_formula_sum   'K1 Hg3'
_cell_volume   126.8
_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  K3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.74  0.24  1.0
  Hg  Hg1  1  0.0  0.0  0.79  1.0
  Hg  Hg2  1  0.42  0.0  0.54  1.0

data_KHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   5.47
_cell_length_c   6.02
_cell_angle_alpha   117.03
_cell_angle_beta   113.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg3
_chemical_formula_sum   'K1 Hg3'
_cell_volume   126.8
_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  0.21  0.21  0.21  1.0
  Hg  Hg2  1  0.76  0.49  0.49  1.0
  Hg  Hg3  1  0.88  0.46  0.88  1.0

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