data_KBa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   10.31
_cell_angle_alpha   99.81
_cell_angle_beta   99.81
_cell_angle_gamma   52.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Hg
_chemical_formula_sum   'K1 Ba2 Hg1'
_cell_volume   230.5
_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
  Ba  Ba0  1  0.78  0.0  0.78  1.0
  Ba  Ba1  1  0.84  0.0  0.34  1.0
  Hg  Hg2  1  0.81  0.0  0.06  1.0

data_KBa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   5.35
_cell_length_c   10.31
_cell_angle_alpha   99.81
_cell_angle_beta   90.0
_cell_angle_gamma   116.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Hg
_chemical_formula_sum   'K1 Ba2 Hg1'
_cell_volume   230.5
_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
  Ba  Ba1  1  0.0  0.16  0.66  1.0
  Ba  Ba2  1  0.0  0.22  0.22  1.0
  Hg  Hg3  1  0.0  0.19  0.94  1.0

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