data_Tl24Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48
_cell_length_b   10.48
_cell_length_c   10.48
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl24Fe5
_chemical_formula_sum   'Tl24 Fe5'
_cell_volume   884.84
_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
  Tl  Tl5  1  0.08  0.92  0.31  1.0
  Tl  Tl6  1  0.92  0.08  0.31  1.0
  Tl  Tl7  1  0.08  0.08  0.78  1.0
  Tl  Tl8  1  0.97  0.97  0.73  1.0
  Tl  Tl9  1  0.08  0.78  0.08  1.0
  Tl  Tl10  1  0.97  0.73  0.97  1.0
  Tl  Tl11  1  0.92  0.31  0.08  1.0
  Tl  Tl12  1  0.08  0.31  0.92  1.0
  Tl  Tl13  1  0.31  0.92  0.08  1.0
  Tl  Tl14  1  0.31  0.08  0.92  1.0
  Tl  Tl15  1  0.73  0.97  0.97  1.0
  Tl  Tl16  1  0.78  0.08  0.08  1.0
  Tl  Tl17  1  0.16  0.84  0.69  1.0
  Tl  Tl18  1  0.84  0.16  0.69  1.0
  Tl  Tl19  1  0.2  0.2  0.36  1.0
  Tl  Tl20  1  0.84  0.84  0.41  1.0
  Tl  Tl21  1  0.2  0.36  0.2  1.0
  Tl  Tl22  1  0.84  0.41  0.84  1.0
  Tl  Tl23  1  0.84  0.69  0.16  1.0
  Tl  Tl24  1  0.16  0.69  0.84  1.0
  Tl  Tl25  1  0.69  0.84  0.16  1.0
  Tl  Tl26  1  0.69  0.16  0.84  1.0
  Tl  Tl27  1  0.41  0.84  0.84  1.0
  Tl  Tl28  1  0.36  0.2  0.2  1.0
  Fe  Fe0  1  0.84  0.16  0.84  1.0
  Fe  Fe1  1  0.16  0.84  0.84  1.0
  Fe  Fe2  1  0.84  0.84  0.16  1.0
  Fe  Fe3  1  0.2  0.2  0.2  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0

data_Tl24Fe5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   17.11
_cell_length_b   17.11
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl24Fe5
_chemical_formula_sum   'Tl72 Fe15'
_cell_volume   2654.53
_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
  Tl  Tl0  18  0.12  0.41  0.56  1.0
  Tl  Tl1  18  0.15  0.46  0.77  1.0
  Tl  Tl2  9  0.04  0.52  0.37  1.0
  Tl  Tl3  9  0.08  0.16  0.89  1.0
  Tl  Tl4  9  0.1  0.2  0.98  1.0
  Tl  Tl5  9  0.11  0.05  0.26  1.0
  Fe  Fe6  9  0.21  0.1  0.95  1.0
  Fe  Fe7  3  0.0  0.0  0.0  1.0
  Fe  Fe8  3  0.0  0.0  0.2  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Fe Fe Fe Fe Fe