data_ScSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   3.35
_cell_angle_alpha   105.48
_cell_angle_beta   105.48
_cell_angle_gamma   123.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiHg2
_chemical_formula_sum   'Sc1 Si1 Hg2'
_cell_volume   86.91
_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
  Sc  Sc2  1  0.89  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.45  0.72  0.0  1.0
  Hg  Hg1  1  0.45  0.28  0.0  1.0

data_ScSiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.76
_cell_length_c   6.16
_cell_angle_alpha   112.51
_cell_angle_beta   105.48
_cell_angle_gamma   90.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiHg2
_chemical_formula_sum   'Sc1 Si1 Hg2'
_cell_volume   86.91
_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
  Sc  Sc0  1  0.0  0.0  0.89  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.28  0.28  0.73  1.0
  Hg  Hg3  1  0.72  0.72  0.17  1.0

Sc Si Hg Hg