data_Sc2FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeHg
_chemical_formula_sum   'Sc2 Fe1 Hg1'
_cell_volume   73.97
_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  0.6  0.6  0.77  1.0
  Sc  Sc3  1  0.6  0.6  0.5  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.63  1.0

data_Sc2FeHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2FeHg
_chemical_formula_sum   'Sc4 Fe2 Hg2'
_cell_volume   147.94
_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
  Sc  Sc0  2  0.1  0.5  0.5  1.0
  Sc  Sc1  2  0.1  0.5  0.77  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.63  1.0

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