data_Tc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.31
_cell_length_b   11.31
_cell_length_c   11.31
_cell_angle_alpha   165.58
_cell_angle_beta   165.58
_cell_angle_gamma   20.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Ir
_chemical_formula_sum   'Tc4 Ir2'
_cell_volume   89.78
_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
  Tc  Tc2  1  0.42  0.0  0.78  1.0
  Tc  Tc3  1  0.42  0.0  0.36  1.0
  Tc  Tc4  1  0.0  0.0  0.35  1.0
  Tc  Tc5  1  0.0  0.0  0.92  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.42  0.57  1.0

data_Tc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   11.31
_cell_angle_alpha   97.21
_cell_angle_beta   97.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Ir
_chemical_formula_sum   'Tc4 Ir2'
_cell_volume   89.78
_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
  Tc  Tc0  1  0.35  0.35  0.35  1.0
  Tc  Tc1  1  0.36  0.94  0.94  1.0
  Tc  Tc2  1  0.78  0.36  0.36  1.0
  Tc  Tc3  1  0.92  0.92  0.92  1.0
  Ir  Ir4  1  0.0  0.0  0.0  1.0
  Ir  Ir5  1  0.15  0.57  0.15  1.0

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