data_KNb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   2.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Hg
_chemical_formula_sum   'K1 Nb2 Hg1'
_cell_volume   89.76
_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  0.46  0.79  0.38  1.0
  Nb  Nb3  1  0.46  0.21  0.38  1.0
  Hg  Hg0  1  0.92  0.0  0.0  1.0

data_KNb2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.84
_cell_length_c   6.3
_cell_angle_alpha   117.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Hg
_chemical_formula_sum   'K1 Nb2 Hg1'
_cell_volume   89.76
_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  0.38  0.21  0.67  1.0
  Nb  Nb2  1  0.38  0.79  0.25  1.0
  Hg  Hg3  1  0.0  0.0  0.92  1.0

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