data_ScSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.15
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   104.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiHg2
_chemical_formula_sum   'Sc1 Si1 Hg2'
_cell_volume   83.97
_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  0.66  0.08  0.45  1.0
  Si  Si3  1  0.04  0.0  0.32  1.0
  Hg  Hg0  1  0.57  0.08  0.01  1.0
  Hg  Hg1  1  0.24  0.0  0.58  1.0

data_ScSiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.15
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   104.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiHg2
_chemical_formula_sum   'Sc1 Si1 Hg2'
_cell_volume   83.97
_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  0.66  0.08  0.45  1.0
  Si  Si1  1  0.04  0.0  0.32  1.0
  Hg  Hg2  1  0.24  0.0  0.58  1.0
  Hg  Hg3  1  0.57  0.08  0.01  1.0

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