data_SiHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   141.12
_cell_angle_beta   112.51
_cell_angle_gamma   80.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgB2
_chemical_formula_sum   'Si1 Hg1 B2'
_cell_volume   58.83
_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
  Si  Si3  1  0.0  0.0  0.66  1.0
  Hg  Hg2  1  0.57  0.0  0.45  1.0
  B  B0  1  0.57  0.0  0.11  1.0
  B  B1  1  0.0  0.0  0.54  1.0

data_SiHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   67.49
_cell_angle_beta   70.56
_cell_angle_gamma   70.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgB2
_chemical_formula_sum   'Si1 Hg1 B2'
_cell_volume   58.83
_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
  Si  Si0  1  0.0  0.0  0.66  1.0
  Hg  Hg1  1  0.0  0.43  0.45  1.0
  B  B2  1  0.0  0.0  0.54  1.0
  B  B3  1  0.0  0.43  0.11  1.0

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