data_ScTa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa3
_chemical_formula_sum   'Sc2 Ta6'
_cell_volume   155.38
_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  0.5  0.88  0.18  1.0
  Sc  Sc1  1  0.5  0.12  0.53  1.0
  Ta  Ta2  1  0.53  0.88  0.53  1.0
  Ta  Ta3  1  0.5  0.55  0.53  1.0
  Ta  Ta4  1  0.53  0.12  0.18  1.0
  Ta  Ta5  1  0.47  0.88  0.53  1.0
  Ta  Ta6  1  0.5  0.45  0.18  1.0
  Ta  Ta7  1  0.47  0.12  0.18  1.0

data_ScTa3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.71
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   106.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScTa3
_chemical_formula_sum   'Sc2 Ta6'
_cell_volume   155.38
_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  0.18  0.0  0.12  1.0
  Ta  Ta1  2  0.18  0.97  0.88  1.0
  Ta  Ta2  2  0.18  0.0  0.55  1.0
  Ta  Ta3  2  0.18  0.03  0.88  1.0

Sc Sc Ta Ta Ta Ta Ta Ta
Sc Sc Ta Ta Ta Ta Ta Ta 0 7 o + o 0 4 o + o 0 5 o o o 0 2 o o o 1 7 o o o 1 4 o o o 1 5 o - o 1 2 o - o 2 5 o o o 2 3 o o o 3 5 o o o 3 6 o o o 4 7 o o o 4 6 o o o 6 7 o o o 