data_KHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   8.06
_cell_angle_alpha   102.78
_cell_angle_beta   102.78
_cell_angle_gamma   52.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2B
_chemical_formula_sum   'K1 Hg2 B1'
_cell_volume   104.65
_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  0.52  0.0  0.59  1.0
  Hg  Hg1  1  0.1  0.0  0.91  1.0
  Hg  Hg2  1  0.27  0.0  0.25  1.0
  B  B0  1  0.17  0.0  0.97  1.0

data_KHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.11
_cell_length_c   8.06
_cell_angle_alpha   102.78
_cell_angle_beta   90.0
_cell_angle_gamma   116.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2B
_chemical_formula_sum   'K1 Hg2 B1'
_cell_volume   104.65
_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  0.48  0.41  1.0
  Hg  Hg1  1  0.0  0.73  0.75  1.0
  Hg  Hg2  1  0.0  0.9  0.09  1.0
  B  B3  1  0.0  0.83  0.03  1.0

K Hg Hg B