data_ScAlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   141.38
_cell_angle_beta   133.34
_cell_angle_gamma   62.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlHg2
_chemical_formula_sum   'Sc1 Al1 Hg2'
_cell_volume   84.81
_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  0.27  0.13  1.0
  Al  Al0  1  0.0  0.0  0.42  1.0
  Hg  Hg1  1  0.0  0.27  0.74  1.0
  Hg  Hg2  1  0.0  0.0  0.46  1.0

data_ScAlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   4.55
_cell_length_c   5.74
_cell_angle_alpha   113.33
_cell_angle_beta   109.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlHg2
_chemical_formula_sum   'Sc1 Al1 Hg2'
_cell_volume   84.81
_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  0.73  0.86  0.86  1.0
  Al  Al1  1  0.0  0.42  0.42  1.0
  Hg  Hg2  1  0.0  0.46  0.46  1.0
  Hg  Hg3  1  0.73  0.47  0.47  1.0

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