data_ScTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   4.61
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2
_chemical_formula_sum   'Sc4 Ta8'
_cell_volume   237.83
_cell_formula_units_Z   4
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  0.93  0.15  0.94  1.0
  Sc  Sc1  1  0.04  0.46  0.6  1.0
  Sc  Sc2  1  0.91  0.15  0.08  1.0
  Sc  Sc3  1  0.01  0.46  0.74  1.0
  Ta  Ta4  1  0.16  0.15  0.32  1.0
  Ta  Ta5  1  0.84  0.15  0.99  1.0
  Ta  Ta6  1  0.13  0.46  0.65  1.0
  Ta  Ta7  1  0.81  0.46  0.66  1.0
  Ta  Ta8  1  0.14  0.15  0.02  1.0
  Ta  Ta9  1  0.81  0.15  0.03  1.0
  Ta  Ta10  1  0.1  0.46  0.69  1.0
  Ta  Ta11  1  0.78  0.46  0.36  1.0

data_ScTa2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.61
_cell_length_b   5.95
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScTa2
_chemical_formula_sum   'Sc4 Ta8'
_cell_volume   237.83
_cell_formula_units_Z   4
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  0.35  0.93  0.24  1.0
  Sc  Sc1  2  0.35  0.96  0.1  1.0
  Ta  Ta2  2  0.35  0.16  0.18  1.0
  Ta  Ta3  2  0.35  0.19  0.48  1.0
  Ta  Ta4  2  0.35  0.84  0.19  1.0
  Ta  Ta5  2  0.35  0.87  0.15  1.0

Sc Sc Sc Sc Ta Ta Ta Ta Ta Ta Ta Ta
Sc Sc Sc Sc Ta Ta Ta Ta Ta Ta Ta Ta 0 5 o o o 0 8 + o + 1 6 o o o 1 4 o o o 1 7 - o o 1 11 - o o 2 9 o o o 2 4 + o o 2 8 + o o 2 11 o o o 3 10 o o o 3 7 - o o 4 8 o o o 4 11 - o o 5 9 o o + 6 10 o o o 7 11 o o o 