data_ScTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   10.05
_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   81.16
_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  0.0  0.03  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.53  0.88  0.54  1.0
  Ta  Ta3  1  0.0  0.76  0.51  1.0

data_ScTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   10.05
_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   81.16
_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  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.03  1.0
  Ta  Ta2  1  -0.0  0.76  0.51  1.0
  Ta  Ta3  1  0.53  0.88  0.54  1.0

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