data_Fe24Tc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57
_cell_length_b   7.57
_cell_length_c   7.57
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe24Tc5
_chemical_formula_sum   'Fe24 Tc5'
_cell_volume   334.49
_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
  Fe  Fe0  1  0.81  0.19  0.45  1.0
  Fe  Fe1  1  0.19  0.81  0.45  1.0
  Fe  Fe2  1  0.81  0.81  0.3  1.0
  Fe  Fe3  1  0.57  0.57  0.92  1.0
  Fe  Fe4  1  0.81  0.3  0.81  1.0
  Fe  Fe5  1  0.57  0.92  0.57  1.0
  Fe  Fe6  1  0.19  0.45  0.81  1.0
  Fe  Fe7  1  0.81  0.45  0.19  1.0
  Fe  Fe8  1  0.45  0.19  0.81  1.0
  Fe  Fe9  1  0.45  0.81  0.19  1.0
  Fe  Fe10  1  0.92  0.57  0.57  1.0
  Fe  Fe11  1  0.3  0.81  0.81  1.0
  Fe  Fe12  1  0.78  0.22  0.7  1.0
  Fe  Fe13  1  0.22  0.78  0.7  1.0
  Fe  Fe14  1  0.15  0.15  0.67  1.0
  Fe  Fe15  1  0.22  0.22  0.04  1.0
  Fe  Fe16  1  0.15  0.67  0.15  1.0
  Fe  Fe17  1  0.22  0.04  0.22  1.0
  Fe  Fe18  1  0.22  0.7  0.78  1.0
  Fe  Fe19  1  0.78  0.7  0.22  1.0
  Fe  Fe20  1  0.7  0.22  0.78  1.0
  Fe  Fe21  1  0.7  0.78  0.22  1.0
  Fe  Fe22  1  0.04  0.22  0.22  1.0
  Fe  Fe23  1  0.67  0.15  0.15  1.0
  Tc  Tc24  1  0.8  0.2  0.8  1.0
  Tc  Tc25  1  0.2  0.8  0.8  1.0
  Tc  Tc26  1  0.8  0.8  0.2  1.0
  Tc  Tc27  1  0.57  0.57  0.57  1.0
  Tc  Tc28  1  0.0  0.0  0.0  1.0

data_Fe24Tc5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.37
_cell_length_b   12.37
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe24Tc5
_chemical_formula_sum   'Fe72 Tc15'
_cell_volume   1003.48
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Fe  Fe0  18  0.04  0.34  0.15  1.0
  Fe  Fe1  18  0.13  0.35  0.57  1.0
  Fe  Fe2  9  0.01  0.51  0.66  1.0
  Fe  Fe3  9  0.06  0.12  0.16  1.0
  Fe  Fe4  9  0.17  0.34  0.64  1.0
  Fe  Fe5  9  0.21  0.43  0.35  1.0
  Tc  Tc6  9  0.2  0.8  0.6  1.0
  Tc  Tc7  3  0.0  0.0  0.0  1.0
  Tc  Tc8  3  0.0  0.0  0.57  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Tc Tc Tc Tc Tc
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Tc Tc Tc Tc Tc 0 23 o o o 0 12 o o o 1 16 o o o 1 13 o o o 2 26 o o o 2 21 o o o 2 19 o o o 3 26 o o + 3 21 o o + 3 19 o o + 3 27 o o o 4 20 o o o 4 12 o o o 4 24 o o o 5 20 o + o 5 12 o + o 5 24 o + o 5 27 o o o 6 18 o o o 6 14 o o o 7 19 o o o 7 23 o o o 8 14 o o o 8 20 o o o 9 16 o o o 9 21 o o o 10 13 + o o 10 25 + o o 10 18 + o o 10 27 o o o 11 13 o o o 11 25 o o o 11 18 o o o 12 24 o o o 13 25 o o o 15 28 o o o 15 22 o o o 15 17 o o o 17 28 o o o 17 22 o o o 18 25 o o o 19 26 o o o 20 24 o o o 21 26 o o o 22 28 o o o 27 28 + + + 