data_ZrScOs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScOs4
_chemical_formula_sum   'Zr1 Sc1 Os4'
_cell_volume   101.6
_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  Zr5  1  0.85  0.85  0.85  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.78  0.78  0.63  1.0
  Os  Os1  1  0.78  0.63  0.78  1.0
  Os  Os2  1  0.63  0.78  0.78  1.0
  Os  Os3  1  0.63  0.63  0.63  1.0

data_ZrScOs4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrScOs4
_chemical_formula_sum   'Zr3 Sc3 Os12'
_cell_volume   304.8
_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  3  0.0  0.0  0.15  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Os  Os2  9  0.1  0.05  0.27  1.0
  Os  Os3  3  0.0  0.0  0.37  1.0

Zr Sc Os Os Os Os
Zr Sc Os Os Os Os 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
ScZrOs4 crystallizes in the trigonal R3m space group. Sc(1) is bonded to one Zr(1), three equivalent Os(1), and three equivalent Os(2) atoms to form corner-sharing ScZrOs6 tetrahedra. The Sc(1)-Zr(1) bond length is 1.90 Å. All Sc(1)-Os(1) bond lengths are 2.70 Å. All Sc(1)-Os(2) bond lengths are 3.06 Å. Zr(1) is bonded in a 7-coordinate geometry to one Sc(1), three equivalent Os(1), and three equivalent Os(2) atoms. All Zr(1)-Os(1) bond lengths are 1.65 Å. All Zr(1)-Os(2) bond lengths are 3.35 Å. There are two inequivalent Os sites. In the first Os site, Os(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), three equivalent Zr(1), and three equivalent Os(1) atoms. All Os(2)-Os(1) bond lengths are 1.31 Å. In the second Os site, Os(1) is bonded in a 5-coordinate geometry to one Sc(1), one Zr(1), one Os(2), and two equivalent Os(1) atoms. Both Os(1)-Os(1) bond lengths are 0.76 Å.