data_SiTcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   148.12
_cell_angle_beta   148.12
_cell_angle_gamma   45.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTcIr
_chemical_formula_sum   'Si1 Tc1 Ir1'
_cell_volume   40.92
_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  0.23  1.0
  Tc  Tc2  1  0.0  0.0  0.66  1.0
  Ir  Ir0  1  0.0  0.0  0.57  1.0

data_SiTcIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   112.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiTcIr
_chemical_formula_sum   'Si2 Tc2 Ir2'
_cell_volume   81.83
_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  0.34  1.0
  Si  Si1  2  0.0  0.0  0.77  1.0
  Ir  Ir2  2  0.0  0.0  0.43  1.0

Si Tc Ir
Si Tc Ir 0 2 o o o 1 2 o o o 