data_ScAgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   123.28
_cell_angle_beta   123.28
_cell_angle_gamma   84.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAgHg2
_chemical_formula_sum   'Sc1 Ag1 Hg2'
_cell_volume   82.5
_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
  Ag  Ag0  1  0.0  0.0  0.69  1.0
  Hg  Hg1  1  0.36  0.0  0.84  1.0
  Hg  Hg2  1  0.0  0.36  0.84  1.0

data_ScAgHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   132.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAgHg2
_chemical_formula_sum   'Sc2 Ag2 Hg4'
_cell_volume   165.0
_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  0.0  0.0  0.0  1.0
  Ag  Ag1  2  0.31  0.0  0.31  1.0
  Hg  Hg2  4  0.34  0.18  0.52  1.0

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