data_ScAl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Hg
_chemical_formula_sum   'Sc1 Al2 Hg1'
_cell_volume   78.53
_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
  Al  Al0  1  0.5  0.01  0.63  1.0
  Al  Al1  1  0.5  0.99  0.63  1.0
  Hg  Hg2  1  0.99  0.0  0.0  1.0

data_ScAl2Hg
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.01
_cell_length_b   3.26
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   106.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ScAl2Hg
_chemical_formula_sum   'Sc1 Al2 Hg1'
_cell_volume   78.53
_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  0.0  1.0
  Al  Al1  2  0.5  0.37  0.01  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0

Sc Al Al Hg
Sc Al Al Hg 0 3 - o o 1 2 o - o 