data_ScGaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.44
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   100.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaHg2
_chemical_formula_sum   'Sc1 Ga1 Hg2'
_cell_volume   86.02
_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  0.92  0.0  0.18  1.0
  Ga  Ga0  1  0.38  0.22  0.38  1.0
  Hg  Hg1  1  0.16  0.0  0.01  1.0
  Hg  Hg2  1  0.45  0.22  0.58  1.0

data_ScGaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.44
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   100.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaHg2
_chemical_formula_sum   'Sc1 Ga1 Hg2'
_cell_volume   86.02
_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  0.92  0.0  0.18  1.0
  Ga  Ga1  1  0.38  0.22  0.38  1.0
  Hg  Hg2  1  0.16  0.0  0.01  1.0
  Hg  Hg3  1  0.45  0.22  0.58  1.0

Sc Ga Hg Hg
Sc Ga Hg Hg 0 2 + o o 1 3 o o o 