data_ScHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   3.63
_cell_angle_alpha   90.74
_cell_angle_beta   90.74
_cell_angle_gamma   112.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2Bi
_chemical_formula_sum   'Sc1 Hg2 Bi1'
_cell_volume   99.59
_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  0.0  1.0
  Hg  Hg1  1  0.46  0.27  0.82  1.0
  Hg  Hg2  1  0.46  0.73  0.82  1.0
  Bi  Bi0  1  0.01  0.0  0.0  1.0

data_ScHg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   112.95
_cell_angle_beta   90.74
_cell_angle_gamma   90.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2Bi
_chemical_formula_sum   'Sc1 Hg2 Bi1'
_cell_volume   99.59
_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  0.0  1.0
  Hg  Hg1  1  0.82  0.46  0.27  1.0
  Hg  Hg2  1  0.82  0.46  0.73  1.0
  Bi  Bi3  1  0.0  0.01  0.0  1.0

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