data_ZrBeHgOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeHgOs
_chemical_formula_sum   'Zr1 Be1 Hg1 Os1'
_cell_volume   66.24
_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  Zr3  1  0.82  0.82  0.82  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.21  0.21  0.21  1.0
  Os  Os2  1  0.61  0.61  0.61  1.0

data_ZrBeHgOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrBeHgOs
_chemical_formula_sum   'Zr3 Be3 Hg3 Os3'
_cell_volume   198.73
_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  0.18  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Hg  Hg2  3  0.0  0.0  0.79  1.0
  Os  Os3  3  0.0  0.0  0.39  1.0

Zr Be Hg Os
Zr Be Hg Os 0 3 o o o 0 3 o + o 0 3 + o o 0 3 o o + 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
BeZrOsHg crystallizes in the trigonal R3m space group. Be(1) is bonded in a 5-coordinate geometry to one Zr(1), three equivalent Os(1), and one Hg(1) atom. The Be(1)-Zr(1) bond length is 2.03 Å. All Be(1)-Os(1) bond lengths are 2.71 Å. The Be(1)-Hg(1) bond length is 2.35 Å. Zr(1) is bonded in a 2-coordinate geometry to one Be(1), four equivalent Os(1), and three equivalent Hg(1) atoms. There is one shorter (2.35 Å) and three longer (2.95 Å) Zr(1)-Os(1) bond lengths. All Zr(1)-Hg(1) bond lengths are 2.71 Å. Os(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), four equivalent Zr(1), and three equivalent Hg(1) atoms. All Os(1)-Hg(1) bond lengths are 2.71 Å. Hg(1) is bonded in a 7-coordinate geometry to one Be(1), three equivalent Zr(1), and three equivalent Os(1) atoms.