data_KFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Hg
_chemical_formula_sum   'K1 Fe2 Hg1'
_cell_volume   82.56
_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
  Fe  Fe0  1  0.48  0.54  0.37  1.0
  Fe  Fe1  1  0.48  0.46  0.37  1.0
  Hg  Hg2  1  0.96  0.0  0.0  1.0

data_KFe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   119.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Hg
_chemical_formula_sum   'K1 Fe2 Hg1'
_cell_volume   82.56
_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
  Fe  Fe1  1  0.37  0.48  0.54  1.0
  Fe  Fe2  1  0.37  0.48  0.46  1.0
  Hg  Hg3  1  0.0  0.96  0.0  1.0

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