data_CaBeNbOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeNbOs
_chemical_formula_sum   'Ca1 Be1 Nb1 Os1'
_cell_volume   64.07
_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
  Ca  Ca1  1  0.18  0.18  0.18  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.59  0.59  0.59  1.0
  Os  Os3  1  0.76  0.76  0.76  1.0

data_CaBeNbOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   11.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBeNbOs
_chemical_formula_sum   'Ca3 Be3 Nb3 Os3'
_cell_volume   192.22
_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
  Ca  Ca0  3  0.0  0.0  0.82  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Nb  Nb2  3  0.0  0.0  0.41  1.0
  Os  Os3  3  0.0  0.0  0.24  1.0

Ca Be Nb Os
CaBeNbOs is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaBe clusters and three NbOs clusters. In each CaBe cluster, Ca(1) is bonded in a distorted single-bond geometry to one Be(1) atom. The Ca(1)-Be(1) bond length is 1.94 Å. Be(1) is bonded in a 1-coordinate geometry to one Ca(1) atom. In each NbOs cluster, Nb(1) is bonded in a distorted single-bond geometry to one Os(1) atom. The Nb(1)-Os(1) bond length is 1.94 Å. Os(1) is bonded in a 1-coordinate geometry to one Nb(1) atom.