data_KScHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScHg2
_chemical_formula_sum   'K1 Sc1 Hg2'
_cell_volume   105.63
_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
  Sc  Sc3  1  0.89  0.0  0.0  1.0
  Hg  Hg0  1  0.94  0.03  0.73  1.0
  Hg  Hg1  1  0.94  0.97  0.73  1.0

data_KScHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KScHg2
_chemical_formula_sum   'K1 Sc1 Hg2'
_cell_volume   105.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc1  1  0.0  0.0  0.89  1.0
  Hg  Hg2  2  0.73  0.03  0.94  1.0

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