data_TcAgBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAgBr4
_chemical_formula_sum   'Tc1 Ag1 Br4'
_cell_volume   171.82
_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
  Tc  Tc5  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.21  0.21  0.21  1.0
  Br  Br1  1  0.31  0.31  0.52  1.0
  Br  Br2  1  0.31  0.52  0.31  1.0
  Br  Br3  1  0.52  0.31  0.31  1.0
  Br  Br4  1  0.52  0.52  0.52  1.0

data_TcAgBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   15.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcAgBr4
_chemical_formula_sum   'Tc3 Ag3 Br12'
_cell_volume   515.46
_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
  Tc  Tc0  3  0.0  0.0  0.0  1.0
  Ag  Ag1  3  0.0  0.0  0.79  1.0
  Br  Br2  9  0.07  0.14  0.62  1.0
  Br  Br3  3  0.0  0.0  0.48  1.0

Tc Ag Br Br Br Br
Tc Ag Br Br Br Br 0 4 - o o 0 3 o - o 0 2 o o - 0 1 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
TcAgBr4 crystallizes in the trigonal R3m space group. Tc(1) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1) and three equivalent Br(1) atoms. The Tc(1)-Ag(1) bond length is 3.15 Å. All Tc(1)-Br(1) bond lengths are 2.94 Å. Ag(1) is bonded in a distorted rectangular see-saw-like geometry to one Tc(1) and three equivalent Br(1) atoms. All Ag(1)-Br(1) bond lengths are 2.73 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 3-coordinate geometry to three equivalent Br(1) atoms. All Br(2)-Br(1) bond lengths are 2.23 Å. In the second Br site, Br(1) is bonded in a 5-coordinate geometry to one Tc(1), one Ag(1), one Br(2), and two equivalent Br(1) atoms. Both Br(1)-Br(1) bond lengths are 1.28 Å.