data_KHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   147.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgB2
_chemical_formula_sum   'K1 Hg1 B2'
_cell_volume   141.88
_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  0.68  1.0
  Hg  Hg2  1  0.58  0.0  0.77  1.0
  B  B0  1  0.58  0.0  0.22  1.0
  B  B1  1  0.0  0.0  0.17  1.0

data_KHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.62
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgB2
_chemical_formula_sum   'K1 Hg1 B2'
_cell_volume   141.88
_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  0.68  1.0
  Hg  Hg1  1  0.0  0.58  0.77  1.0
  B  B2  1  0.0  0.0  0.17  1.0
  B  B3  1  0.0  0.58  0.22  1.0

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