data_LaTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTc2Br
_chemical_formula_sum   'La1 Tc2 Br1'
_cell_volume   79.77
_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
  La  La1  1  0.12  0.12  0.12  1.0
  Tc  Tc2  1  0.42  0.42  0.42  1.0
  Tc  Tc3  1  0.71  0.71  0.71  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaTc2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTc2Br
_chemical_formula_sum   'La3 Tc6 Br3'
_cell_volume   239.3
_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
  La  La0  3  0.0  0.0  0.88  1.0
  Tc  Tc1  3  0.0  0.0  0.29  1.0
  Tc  Tc2  3  0.0  0.0  0.58  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

La Tc Tc Br
La Tc Tc Br 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
LaTc2Br crystallizes in the trigonal R3m space group. La(1) is bonded in a single-bond geometry to four equivalent Tc(1) and one Br(1) atom. There are three shorter (2.83 Å) and one longer (3.45 Å) La(1)-Tc(1) bond length. The La(1)-Br(1) bond length is 1.48 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 11-coordinate geometry to four equivalent La(1), four equivalent Tc(2), and three equivalent Br(1) atoms. There are three shorter (2.83 Å) and one longer (3.45 Å) Tc(1)-Tc(2) bond length. All Tc(1)-Br(1) bond lengths are 2.96 Å. In the second Tc site, Tc(2) is bonded in a 3-coordinate geometry to four equivalent Tc(1) and three equivalent Br(1) atoms. All Tc(2)-Br(1) bond lengths are 2.83 Å. Br(1) is bonded in a single-bond geometry to one La(1), three equivalent Tc(1), and three equivalent Tc(2) atoms.