data_ScTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc3
_chemical_formula_sum   'Sc2 Tc6'
_cell_volume   124.53
_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  0.16  0.9  0.11  1.0
  Sc  Sc1  1  0.16  0.1  0.32  1.0
  Tc  Tc2  1  0.53  0.87  0.32  1.0
  Tc  Tc3  1  0.16  0.68  0.32  1.0
  Tc  Tc4  1  0.53  0.13  0.11  1.0
  Tc  Tc5  1  0.79  0.87  0.32  1.0
  Tc  Tc6  1  0.16  0.32  0.11  1.0
  Tc  Tc7  1  0.79  0.13  0.11  1.0

data_ScTc3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.43
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   109.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ScTc3
_chemical_formula_sum   'Sc2 Tc6'
_cell_volume   124.53
_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  0.11  0.0  0.1  1.0
  Tc  Tc1  2  0.11  0.0  0.68  1.0
  Tc  Tc2  2  0.11  0.37  0.87  1.0
  Tc  Tc3  2  0.11  0.63  0.87  1.0

Sc Sc Tc Tc Tc Tc Tc Tc
Sc Sc Tc Tc Tc Tc Tc Tc 0 1 o + o 0 3 o o o 1 6 o o o 2 4 o + o 2 5 o o o 4 7 o o o 5 7 o + o 