data_KNb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   5.46
_cell_angle_alpha   111.75
_cell_angle_beta   111.75
_cell_angle_gamma   23.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Hg
_chemical_formula_sum   'K1 Nb2 Hg1'
_cell_volume   92.76
_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
  Nb  Nb2  1  0.42  0.0  0.63  1.0
  Nb  Nb3  1  0.84  0.0  0.43  1.0
  Hg  Hg0  1  0.63  0.0  0.53  1.0

data_KNb2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.46
_cell_length_c   6.8
_cell_angle_alpha   111.75
_cell_angle_beta   101.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Hg
_chemical_formula_sum   'K1 Nb2 Hg1'
_cell_volume   92.76
_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
  Nb  Nb1  1  0.0  0.43  0.84  1.0
  Nb  Nb2  1  0.0  0.63  0.42  1.0
  Hg  Hg3  1  0.0  0.53  0.63  1.0

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