data_CrTcB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   4.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTcB4
_chemical_formula_sum   'Cr1 Tc1 B4'
_cell_volume   47.35
_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
  Cr  Cr4  1  0.0  0.0  0.0  1.0
  Tc  Tc5  1  0.31  0.31  0.31  1.0
  B  B0  1  0.63  0.11  0.63  1.0
  B  B1  1  0.11  0.63  0.63  1.0
  B  B2  1  0.11  0.11  0.11  1.0
  B  B3  1  0.63  0.63  0.11  1.0

data_CrTcB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrTcB4
_chemical_formula_sum   'Cr3 Tc3 B12'
_cell_volume   142.05
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Tc  Tc1  3  0.0  0.0  0.69  1.0
  B  B2  9  0.01  0.51  0.88  1.0
  B  B3  3  0.0  0.0  0.89  1.0

Cr Tc B B B B
CrTcB4 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a single-bond geometry to three equivalent Tc(1), one B(2), and nine equivalent B(1) atoms. All Cr(1)-Tc(1) bond lengths are 2.36 Å. The Cr(1)-B(2) bond length is 1.12 Å. There are three shorter (2.37 Å) and six longer (2.38 Å) Cr(1)-B(1) bond lengths. Tc(1) is bonded in a 7-coordinate geometry to three equivalent Cr(1), one B(2), and nine equivalent B(1) atoms. The Tc(1)-B(2) bond length is 1.94 Å. There are three shorter (1.93 Å) and six longer (2.73 Å) Tc(1)-B(1) bond lengths. There are two inequivalent B sites. In the first B site, B(2) is bonded in a single-bond geometry to one Cr(1), one Tc(1), and six equivalent B(1) atoms. All B(2)-B(1) bond lengths are 2.03 Å. In the second B site, B(1) is bonded in a 12-coordinate geometry to three equivalent Cr(1), three equivalent Tc(1), two equivalent B(2), and four equivalent B(1) atoms. There are two shorter (1.96 Å) and two longer (2.10 Å) B(1)-B(1) bond lengths.