data_SiHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgB2
_chemical_formula_sum   'Si1 Hg1 B2'
_cell_volume   61.65
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.76  1.0
  B  B0  1  0.77  0.0  0.86  1.0
  B  B1  1  0.77  0.0  0.65  1.0

data_SiHgB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.63
_cell_length_b   6.17
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiHgB2
_chemical_formula_sum   'Si2 Hg2 B4'
_cell_volume   123.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.24  1.0
  B  B2  2  0.23  0.0  0.14  1.0
  B  B3  2  0.23  0.0  0.35  1.0

Si Hg B B