data_ScTa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Hg
_chemical_formula_sum   'Sc1 Ta2 Hg1'
_cell_volume   79.74
_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  Sc1  1  0.0  0.0  0.27  1.0
  Ta  Ta2  1  0.8  0.0  0.34  1.0
  Ta  Ta3  1  0.0  0.0  0.18  1.0
  Hg  Hg0  1  0.8  0.0  0.74  1.0

data_ScTa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Hg
_chemical_formula_sum   'Sc1 Ta2 Hg1'
_cell_volume   79.74
_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  0.0  0.27  1.0
  Ta  Ta1  1  0.0  0.0  0.18  1.0
  Ta  Ta2  1  0.8  0.0  0.34  1.0
  Hg  Hg3  1  0.8  0.0  0.74  1.0

Sc Ta Ta Hg
Sc Ta Ta Hg 0 1 - o o 0 2 o o o 3 3 o + o 3 3 + o o 