data_KSc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   5.81
_cell_angle_alpha   113.93
_cell_angle_beta   113.93
_cell_angle_gamma   28.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Hg
_chemical_formula_sum   'K1 Sc2 Hg1'
_cell_volume   116.09
_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  0.0  1.0
  Sc  Sc2  1  0.03  0.0  0.74  1.0
  Sc  Sc3  1  0.68  0.0  0.54  1.0
  Hg  Hg0  1  0.36  0.0  0.64  1.0

data_KSc2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.81
_cell_length_c   6.78
_cell_angle_alpha   113.93
_cell_angle_beta   104.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Hg
_chemical_formula_sum   'K1 Sc2 Hg1'
_cell_volume   116.09
_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
  Sc  Sc1  1  0.0  0.54  0.68  1.0
  Sc  Sc2  1  0.0  0.74  0.03  1.0
  Hg  Hg3  1  0.0  0.64  0.36  1.0

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