data_ScInHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInHg2
_chemical_formula_sum   'Sc1 In1 Hg2'
_cell_volume   93.8
_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  Sc3  1  0.0  0.0  0.96  1.0
  In  In2  1  0.36  0.0  0.99  1.0
  Hg  Hg0  1  0.36  0.0  0.1  1.0
  Hg  Hg1  1  0.0  0.0  0.13  1.0

data_ScInHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScInHg2
_chemical_formula_sum   'Sc1 In1 Hg2'
_cell_volume   93.88
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.96  1.0
  In  In1  1  0.36  0.0  0.99  1.0
  Hg  Hg2  1  0.0  0.0  0.13  1.0
  Hg  Hg3  1  0.36  0.0  0.1  1.0

Sc In Hg Hg
Sc In Hg Hg 0 3 o o + 0 1 o o o 1 2 o o + 2 3 o o o 