data_KHgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   7.24
_cell_length_c   4.3
_cell_angle_alpha   73.4
_cell_angle_beta   72.17
_cell_angle_gamma   34.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgBr
_chemical_formula_sum   'K1 Hg1 Br1'
_cell_volume   122.09
_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  0.98  0.1  0.01  1.0
  Hg  Hg1  1  0.98  0.1  0.73  1.0
  Br  Br0  1  0.98  0.1  0.66  1.0

data_KHgBr
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   4.3
_cell_length_b   13.2
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   KHgBr
_chemical_formula_sum   'K2 Hg2 Br2'
_cell_volume   244.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  2  0.0  0.5  0.99  1.0
  Hg  Hg1  2  0.0  0.5  0.71  1.0
  Br  Br2  2  0.0  0.5  0.65  1.0

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