data_KTaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   7.83
_cell_angle_alpha   94.63
_cell_angle_beta   94.63
_cell_angle_gamma   35.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaHg2
_chemical_formula_sum   'K1 Ta1 Hg2'
_cell_volume   107.25
_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  K2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.32  0.0  0.9  1.0
  Hg  Hg0  1  0.84  0.0  0.44  1.0
  Hg  Hg1  1  0.79  0.0  0.36  1.0

data_KTaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.88
_cell_length_c   7.83
_cell_angle_alpha   94.63
_cell_angle_beta   90.0
_cell_angle_gamma   107.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaHg2
_chemical_formula_sum   'K1 Ta1 Hg2'
_cell_volume   107.25
_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  K0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.68  0.1  1.0
  Hg  Hg2  1  0.0  0.16  0.56  1.0
  Hg  Hg3  1  0.0  0.21  0.64  1.0

K Ta Hg Hg