data_SiHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   129.94
_cell_angle_beta   129.94
_cell_angle_gamma   73.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2B
_chemical_formula_sum   'Si1 Hg2 B1'
_cell_volume   74.2
_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  0.14  0.03  1.0
  Hg  Hg1  1  0.14  0.0  0.03  1.0
  Hg  Hg2  1  0.0  0.0  0.05  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_SiHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.06
_cell_angle_alpha   115.03
_cell_angle_beta   115.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2B
_chemical_formula_sum   'Si1 Hg2 B1'
_cell_volume   74.2
_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  0.89  0.03  0.89  1.0
  Hg  Hg1  1  0.03  0.89  0.89  1.0
  Hg  Hg2  1  0.05  0.05  0.05  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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