data_Zr4BPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4BPt
_chemical_formula_sum   'Zr4 B1 Pt1'
_cell_volume   118.11
_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
  Zr  Zr2  1  0.92  0.92  0.87  1.0
  Zr  Zr3  1  0.92  0.87  0.92  1.0
  Zr  Zr4  1  0.87  0.92  0.92  1.0
  Zr  Zr5  1  0.87  0.87  0.87  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.95  0.95  0.95  1.0

data_Zr4BPt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   13.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr4BPt
_chemical_formula_sum   'Zr12 B3 Pt3'
_cell_volume   354.32
_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
  Zr  Zr0  9  0.03  0.02  0.1  1.0
  Zr  Zr1  3  0.0  0.0  0.13  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Pt  Pt3  3  0.0  0.0  0.05  1.0

Zr Zr Zr Zr B Pt
Zr Zr Zr Zr B Pt 0 1 o o o 0 2 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 3 o o o 1 5 o o o 2 3 o o o 2 5 o o o 4 5 - - - 
Zr4PtB is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Zr4PtB clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Pt(1) atom. The Zr(1)-Zr(2) bond length is 0.47 Å. Both Zr(1)-Zr(1) bond lengths are 0.27 Å. The Zr(1)-Pt(1) bond length is 0.62 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms. Pt(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr(1) and one B(1) atom. The Pt(1)-B(1) bond length is 0.71 Å. B(1) is bonded in a single-bond geometry to one Pt(1) atom.