data_FeB4Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   4.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeB4Pt
_chemical_formula_sum   'Fe1 B4 Pt1'
_cell_volume   49.62
_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  Fe4  1  0.0  0.0  0.0  1.0
  B  B0  1  0.1  0.1  0.73  1.0
  B  B1  1  0.1  0.73  0.1  1.0
  B  B2  1  0.73  0.1  0.1  1.0
  B  B3  1  0.73  0.73  0.73  1.0
  Pt  Pt5  1  0.46  0.46  0.46  1.0

data_FeB4Pt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   10.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeB4Pt
_chemical_formula_sum   'Fe3 B12 Pt3'
_cell_volume   148.87
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  B  B1  9  0.21  0.42  0.69  1.0
  B  B2  3  0.0  0.0  0.27  1.0
  Pt  Pt3  3  0.0  0.0  0.54  1.0

Fe B B B B Pt
Fe B B B B Pt 0 3 - o o 0 2 o - o 0 1 o o - 0 4 o - - 0 4 - o - 0 4 - - o 0 4 - - - 1 4 o - o 1 4 - o o 1 4 - - o 1 5 o o o 2 4 o o - 2 4 - o o 2 4 - o - 2 5 o o o 3 4 o o - 3 4 o - o 3 4 o - - 3 5 o o o 4 5 o o o 4 5 o o + 4 5 o + o 4 5 + o o 
FePtB4 crystallizes in the trigonal R3m space group. Fe(1) is bonded in a trigonal non-coplanar geometry to three equivalent B(1) atoms. All Fe(1)-B(1) bond lengths are 0.92 Å. Pt(1) is bonded in a 3-coordinate geometry to three equivalent B(1) and four equivalent B(2) atoms. All Pt(1)-B(1) bond lengths are 2.09 Å. There are three shorter (2.46 Å) and one longer (2.73 Å) Pt(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Fe(1), one Pt(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 2.25 Å. In the second B site, B(2) is bonded in a 10-coordinate geometry to four equivalent Pt(1) and six equivalent B(1) atoms.