data_Sc2AgHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   4.9
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AgHg
_chemical_formula_sum   'Sc2 Ag1 Hg1'
_cell_volume   83.85
_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  0.0  0.0  0.52  1.0
  Sc  Sc3  1  0.0  0.45  0.24  1.0
  Ag  Ag0  1  0.71  0.0  0.93  1.0
  Hg  Hg1  1  0.71  0.45  0.82  1.0

data_Sc2AgHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.9
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AgHg
_chemical_formula_sum   'Sc2 Ag1 Hg1'
_cell_volume   83.85
_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  0.45  0.24  1.0
  Sc  Sc1  1  0.0  0.0  0.52  1.0
  Ag  Ag2  1  0.71  0.0  0.93  1.0
  Hg  Hg3  1  0.71  0.45  0.82  1.0

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