data_KHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   34.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgBr2
_chemical_formula_sum   'K1 Hg1 Br2'
_cell_volume   135.26
_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  K3  1  0.0  0.0  0.85  1.0
  Hg  Hg2  1  0.28  0.0  0.1  1.0
  Br  Br0  1  0.0  0.0  0.71  1.0
  Br  Br1  1  0.28  0.0  0.03  1.0

data_KHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.56
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   107.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgBr2
_chemical_formula_sum   'K1 Hg1 Br2'
_cell_volume   135.26
_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  0.15  0.0  0.15  1.0
  Hg  Hg1  1  0.9  0.28  0.9  1.0
  Br  Br2  1  0.29  0.0  0.29  1.0
  Br  Br3  1  0.97  0.28  0.97  1.0

K Hg Br Br