data_KHgW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   10.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgW2
_chemical_formula_sum   'K1 Hg1 W2'
_cell_volume   85.5
_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  K1  1  0.0  0.0  0.63  1.0
  Hg  Hg0  1  0.63  0.0  0.62  1.0
  W  W2  1  0.63  0.0  0.17  1.0
  W  W3  1  0.0  0.0  0.22  1.0

data_KHgW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   10.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgW2
_chemical_formula_sum   'K1 Hg1 W2'
_cell_volume   85.5
_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  0.63  1.0
  Hg  Hg1  1  0.63  0.0  0.62  1.0
  W  W2  1  0.0  0.0  0.22  1.0
  W  W3  1  0.63  0.0  0.17  1.0

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