data_K2TaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.05
_cell_length_b   12.05
_cell_length_c   12.05
_cell_angle_alpha   16.1
_cell_angle_beta   16.1
_cell_angle_gamma   16.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaHg
_chemical_formula_sum   'K2 Ta1 Hg1'
_cell_volume   117.25
_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  K1  1  0.0  0.0  0.05  1.0
  K  K2  1  0.0  0.0  0.86  1.0
  Ta  Ta3  1  0.0  0.0  0.83  1.0
  Hg  Hg0  1  0.0  0.0  0.78  1.0

data_K2TaHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   3.37
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   99.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2TaHg
_chemical_formula_sum   'K4 Ta2 Hg2'
_cell_volume   234.5
_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  0.14  1.0
  K  K1  2  0.0  0.0  0.95  1.0
  Ta  Ta2  2  0.0  0.0  0.17  1.0
  Hg  Hg3  2  0.0  0.0  0.22  1.0

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