data_SiTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   6.33
_cell_angle_alpha   101.0
_cell_angle_beta   101.0
_cell_angle_gamma   37.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTc
_chemical_formula_sum   'Si3 Tc3'
_cell_volume   82.16
_cell_formula_units_Z   3
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
  Si  Si0  1  0.39  0.0  0.21  1.0
  Si  Si1  1  0.81  0.0  0.99  1.0
  Si  Si2  1  0.03  0.0  0.57  1.0
  Tc  Tc3  1  0.41  0.0  0.14  1.0
  Tc  Tc4  1  0.32  0.0  0.88  1.0
  Tc  Tc5  1  0.48  0.0  0.77  1.0

data_SiTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.65
_cell_length_c   6.33
_cell_angle_alpha   101.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTc
_chemical_formula_sum   'Si3 Tc3'
_cell_volume   82.16
_cell_formula_units_Z   3
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
  Si  Si0  1  0.0  0.19  0.01  1.0
  Tc  Tc1  1  0.0  0.52  0.23  1.0
  Tc  Tc2  1  0.0  0.59  0.86  1.0
  Si  Si3  1  0.0  0.61  0.79  1.0
  Tc  Tc4  1  0.0  0.68  0.12  1.0
  Si  Si5  1  0.0  0.97  0.43  1.0

Si Si Si Tc Tc Tc
Si Si Si Tc Tc Tc 0 3 o o o 1 5 o o o 1 4 o o o 1 3 o o + 2 5 o o o 2 4 o o o 4 5 o o o 