data_KBeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeRe2
_chemical_formula_sum   'K1 Be1 Re2'
_cell_volume   61.27
_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
  K  K1  1  0.13  0.13  0.13  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.56  0.56  0.56  1.0
  Re  Re3  1  0.69  0.69  0.69  1.0

data_KBeRe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   10.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBeRe2
_chemical_formula_sum   'K3 Be3 Re6'
_cell_volume   183.8
_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
  K  K0  3  0.0  0.0  0.87  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Re  Re2  3  0.0  0.0  0.31  1.0
  Re  Re3  3  0.0  0.0  0.44  1.0

K Be Re Re
K Be Re Re 0 1 o o o 2 3 o o o 
KBeRe2 crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to one Be(1), three equivalent Re(1), and three equivalent Re(2) atoms. The K(1)-Be(1) bond length is 1.40 Å. All K(1)-Re(1) bond lengths are 2.78 Å. All K(1)-Re(2) bond lengths are 2.78 Å. Be(1) is bonded in a single-bond geometry to one K(1) and three equivalent Re(2) atoms. All Be(1)-Re(2) bond lengths are 2.57 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to three equivalent K(1) and one Re(2) atom to form distorted corner-sharing ReK3Re tetrahedra. The Re(1)-Re(2) bond length is 1.40 Å. In the second Re site, Re(2) is bonded in a distorted single-bond geometry to three equivalent K(1), three equivalent Be(1), and one Re(1) atom.