data_Sc2TcHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.91
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcHg
_chemical_formula_sum   'Sc2 Tc1 Hg1'
_cell_volume   80.52
_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  0.89  1.0
  Sc  Sc2  1  0.73  0.96  0.76  1.0
  Tc  Tc3  1  0.0  0.0  0.69  1.0
  Hg  Hg0  1  0.73  0.96  0.54  1.0

data_Sc2TcHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.91
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcHg
_chemical_formula_sum   'Sc2 Tc1 Hg1'
_cell_volume   80.52
_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  0.89  1.0
  Sc  Sc1  1  0.73  0.96  0.76  1.0
  Tc  Tc2  1  0.0  0.0  0.69  1.0
  Hg  Hg3  1  0.73  0.96  0.54  1.0

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