data_Si2TcAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   20.88
_cell_angle_beta   20.88
_cell_angle_gamma   20.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TcAu
_chemical_formula_sum   'Si2 Tc1 Au1'
_cell_volume   61.25
_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
  Si  Si1  1  0.0  0.0  0.2  1.0
  Si  Si2  1  0.0  0.0  0.84  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.02  1.0

data_Si2TcAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   2.97
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   102.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2TcAu
_chemical_formula_sum   'Si4 Tc2 Au2'
_cell_volume   122.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tc  Tc0  2  0.0  0.0  0.0  1.0
  Si  Si1  2  0.0  0.0  0.16  1.0
  Si  Si2  2  0.0  0.0  0.8  1.0
  Au  Au3  2  0.0  0.0  0.98  1.0

Si Si Tc Au
Si Si Tc Au 0 3 o o o 0 2 o o o 1 3 o o + 1 2 o o + 2 3 o o o 