data_ScTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa
_chemical_formula_sum   'Sc2 Ta2'
_cell_volume   82.48
_cell_formula_units_Z   2
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  0.76  0.8  1.0
  Sc  Sc1  1  0.53  0.88  0.41  1.0
  Ta  Ta2  1  0.0  0.76  0.87  1.0
  Ta  Ta3  1  0.53  0.88  0.34  1.0

data_ScTa
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScTa
_chemical_formula_sum   'Sc2 Ta2'
_cell_volume   82.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.26  0.56  0.3  1.0
  Ta  Ta1  2  0.26  0.56  0.24  1.0

Sc Sc Ta Ta
Sc Sc Ta Ta 0 2 o o o 1 3 o o o 