data_KHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   4.87
_cell_angle_alpha   105.14
_cell_angle_beta   105.14
_cell_angle_gamma   36.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Br
_chemical_formula_sum   'K1 Hg2 Br1'
_cell_volume   144.59
_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  0.0  1.0
  Hg  Hg1  1  0.43  0.0  0.48  1.0
  Hg  Hg2  1  0.95  0.0  0.2  1.0
  Br  Br0  1  0.19  0.0  0.34  1.0

data_KHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.87
_cell_length_c   7.22
_cell_angle_alpha   105.14
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2Br
_chemical_formula_sum   'K1 Hg2 Br1'
_cell_volume   144.59
_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
  Hg  Hg1  1  0.0  0.2  0.95  1.0
  Hg  Hg2  1  0.0  0.48  0.43  1.0
  Br  Br3  1  0.0  0.34  0.19  1.0

K Hg Hg Br