data_ScTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   4.43
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2
_chemical_formula_sum   'Sc4 Tc8'
_cell_volume   197.44
_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  0.65  0.11  0.68  1.0
  Sc  Sc1  1  0.61  0.33  0.64  1.0
  Sc  Sc2  1  0.9  0.11  0.46  1.0
  Sc  Sc3  1  0.86  0.33  0.41  1.0
  Tc  Tc4  1  0.06  0.11  0.27  1.0
  Tc  Tc5  1  0.69  0.33  0.31  1.0
  Tc  Tc6  1  0.81  0.11  0.78  1.0
  Tc  Tc7  1  0.45  0.33  0.82  1.0
  Tc  Tc8  1  0.89  0.11  0.72  1.0
  Tc  Tc9  1  0.87  0.33  0.67  1.0
  Tc  Tc10  1  0.64  0.11  0.42  1.0
  Tc  Tc11  1  0.62  0.33  0.38  1.0

data_ScTc2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.43
_cell_length_b   5.5
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScTc2
_chemical_formula_sum   'Sc4 Tc8'
_cell_volume   197.44
_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  0.39  0.14  0.91  1.0
  Sc  Sc1  2  0.39  0.9  0.14  1.0
  Tc  Tc2  2  0.39  0.06  0.23  1.0
  Tc  Tc3  2  0.39  0.13  0.17  1.0
  Tc  Tc4  2  0.39  0.31  0.72  1.0
  Tc  Tc5  2  0.39  0.89  0.88  1.0

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