data_ReBSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   4.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBSe
_chemical_formula_sum   'Re1 B1 Se1'
_cell_volume   45.39
_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
  Re  Re1  1  0.83  0.83  0.83  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.42  0.42  0.42  1.0

data_ReBSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ReBSe
_chemical_formula_sum   'Re3 B3 Se3'
_cell_volume   136.18
_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
  Re  Re0  3  0.0  0.0  0.17  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Se  Se2  3  0.0  0.0  0.58  1.0

Re B Se
ReBSe crystallizes in the trigonal R3m space group. Re(1) is bonded to one B(1) and three equivalent Se(1) atoms to form distorted ReBSe3 tetrahedra that share corners with three equivalent B(1)ReSe3 tetrahedra, corners with six equivalent Re(1)BSe3 tetrahedra, and edges with three equivalent B(1)ReSe3 tetrahedra. The Re(1)-B(1) bond length is 1.65 Å. All Re(1)-Se(1) bond lengths are 2.45 Å. B(1) is bonded to one Re(1) and three equivalent Se(1) atoms to form distorted BReSe3 tetrahedra that share corners with three equivalent Re(1)BSe3 tetrahedra, corners with six equivalent B(1)ReSe3 tetrahedra, and edges with three equivalent Re(1)BSe3 tetrahedra. All B(1)-Se(1) bond lengths are 2.45 Å. Se(1) is bonded in a 6-coordinate geometry to three equivalent Re(1) and three equivalent B(1) atoms.