data_KHgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgBr
_chemical_formula_sum   'K1 Hg1 Br1'
_cell_volume   129.45
_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  K2  1  0.0  0.0  0.18  1.0
  Hg  Hg1  1  0.56  0.48  0.84  1.0
  Br  Br0  1  1.0  0.96  0.37  1.0

data_KHgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgBr
_chemical_formula_sum   'K1 Hg1 Br1'
_cell_volume   129.45
_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  0.18  1.0
  Hg  Hg1  1  0.56  0.48  0.84  1.0
  Br  Br2  1  1.0  0.96  0.37  1.0

K Hg Br
K Hg Br 0 2 - - o 0 1 o o - 0 1 - - - 1 2 - - o 1 2 o o o 1 2 o o + 