data_ScTc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc5
_chemical_formula_sum   'Sc1 Tc5'
_cell_volume   93.2
_cell_formula_units_Z   1
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
  Tc  Tc1  1  0.0  0.21  0.99  1.0
  Tc  Tc2  1  0.0  0.91  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.99  1.0
  Tc  Tc4  1  0.0  0.09  0.0  1.0
  Tc  Tc5  1  0.0  0.79  0.99  1.0

data_ScTc5
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.01
_cell_length_b   3.99
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   108.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   ScTc5
_chemical_formula_sum   'Sc1 Tc5'
_cell_volume   93.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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
  Tc  Tc1  2  0.09  0.0  0.09  1.0
  Tc  Tc2  2  0.21  0.0  0.21  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

Sc Tc Tc Tc Tc Tc
Sc Tc Tc Tc Tc Tc 0 3 o o - 0 2 o - o 0 4 o o o 1 4 o o + 2 3 o + - 2 5 o o - 3 4 o o + 