data_TcNi6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNi6Ir
_chemical_formula_sum   'Tc4 Ni24 Ir4'
_cell_volume   376.43
_cell_formula_units_Z   4
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  Tc28  1  0.61  0.57  0.0  1.0
  Tc  Tc29  1  0.61  0.43  0.0  1.0
  Tc  Tc30  1  0.0  0.0  0.58  1.0
  Tc  Tc31  1  0.0  0.0  0.63  1.0
  Ni  Ni4  1  0.61  0.57  0.52  1.0
  Ni  Ni5  1  0.43  0.73  0.81  1.0
  Ni  Ni6  1  0.79  0.27  0.81  1.0
  Ni  Ni7  1  0.61  0.43  0.52  1.0
  Ni  Ni8  1  0.79  0.73  0.81  1.0
  Ni  Ni9  1  0.43  0.27  0.81  1.0
  Ni  Ni10  1  0.61  0.0  0.0  1.0
  Ni  Ni11  1  0.79  0.28  0.26  1.0
  Ni  Ni12  1  0.79  0.72  0.26  1.0
  Ni  Ni13  1  0.61  0.57  0.69  1.0
  Ni  Ni14  1  0.43  0.72  0.95  1.0
  Ni  Ni15  1  0.79  0.28  0.95  1.0
  Ni  Ni16  1  0.61  0.43  0.69  1.0
  Ni  Ni17  1  0.79  0.72  0.95  1.0
  Ni  Ni18  1  0.43  0.28  0.95  1.0
  Ni  Ni19  1  0.61  0.0  0.11  1.0
  Ni  Ni20  1  0.79  0.27  0.4  1.0
  Ni  Ni21  1  0.79  0.73  0.4  1.0
  Ni  Ni22  1  0.0  0.0  0.0  1.0
  Ni  Ni23  1  0.43  0.28  0.26  1.0
  Ni  Ni24  1  0.43  0.72  0.26  1.0
  Ni  Ni25  1  0.0  0.0  0.11  1.0
  Ni  Ni26  1  0.43  0.27  0.4  1.0
  Ni  Ni27  1  0.43  0.73  0.4  1.0
  Ir  Ir0  1  0.61  0.56  0.11  1.0
  Ir  Ir1  1  0.61  0.44  0.11  1.0
  Ir  Ir2  1  0.61  0.0  0.56  1.0
  Ir  Ir3  1  0.61  0.0  0.65  1.0

data_TcNi6Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNi6Ir
_chemical_formula_sum   'Tc4 Ni24 Ir4'
_cell_volume   376.43
_cell_formula_units_Z   4
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  0.0  0.0  0.58  1.0
  Tc  Tc1  1  0.0  0.0  0.63  1.0
  Tc  Tc2  1  0.61  0.43  -0.0  1.0
  Tc  Tc3  1  0.61  0.57  -0.0  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.0  0.11  1.0
  Ni  Ni6  1  0.43  0.28  0.26  1.0
  Ni  Ni7  1  0.43  0.28  0.95  1.0
  Ni  Ni8  1  0.43  0.72  0.26  1.0
  Ni  Ni9  1  0.43  0.72  0.95  1.0
  Ni  Ni10  1  0.43  0.27  0.4  1.0
  Ni  Ni11  1  0.43  0.27  0.81  1.0
  Ni  Ni12  1  0.43  0.73  0.4  1.0
  Ni  Ni13  1  0.43  0.73  0.81  1.0
  Ni  Ni14  1  0.61  0.0  0.0  1.0
  Ni  Ni15  1  0.61  0.0  0.11  1.0
  Ni  Ni16  1  0.61  0.43  0.52  1.0
  Ni  Ni17  1  0.61  0.43  0.69  1.0
  Ni  Ni18  1  0.61  0.57  0.52  1.0
  Ni  Ni19  1  0.61  0.57  0.69  1.0
  Ni  Ni20  1  0.79  0.27  0.4  1.0
  Ni  Ni21  1  0.79  0.27  0.81  1.0
  Ni  Ni22  1  0.79  0.73  0.4  1.0
  Ni  Ni23  1  0.79  0.73  0.81  1.0
  Ni  Ni24  1  0.79  0.28  0.26  1.0
  Ni  Ni25  1  0.79  0.28  0.95  1.0
  Ni  Ni26  1  0.79  0.72  0.26  1.0
  Ni  Ni27  1  0.79  0.72  0.95  1.0
  Ir  Ir28  1  0.61  0.0  0.56  1.0
  Ir  Ir29  1  0.61  0.0  0.65  1.0
  Ir  Ir30  1  0.61  0.44  0.11  1.0
  Ir  Ir31  1  0.61  0.56  0.11  1.0

Tc Tc Tc Tc Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ir Ir Ir Ir