data_Mg3TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3TcBr
_chemical_formula_sum   'Mg3 Tc1 Br1'
_cell_volume   124.53
_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
  Mg  Mg0  1  0.0  0.5  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.5  1.0
  Mg  Mg2  1  0.5  0.0  0.0  1.0
  Tc  Tc3  1  0.5  0.5  0.5  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0

data_Mg3TcBr
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Mg3TcBr
_chemical_formula_sum   'Mg3 Tc1 Br1'
_cell_volume   124.53
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Mg  Mg0  3  0.0  0.5  0.5  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.5  0.5  0.5  1.0

Mg Mg Mg Tc Br
Mg Mg Mg Tc Br 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 - o - 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - 
Mg3TcBr is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded in a linear geometry to four equivalent Tc(1) and two equivalent Br(1) atoms. There are a spread of Mg(1)-Tc(1) bond distances ranging from 3.51-3.55 Å. There is one shorter (2.48 Å) and one longer (2.51 Å) Mg(1)-Br(1) bond length. Tc(1) is bonded to twelve equivalent Mg(1) atoms to form TcMg12 cuboctahedra that share corners with twelve equivalent Tc(1)Mg12 cuboctahedra, faces with six equivalent Tc(1)Mg12 cuboctahedra, and faces with eight equivalent Br(1)Mg6 octahedra. Br(1) is bonded to six equivalent Mg(1) atoms to form BrMg6 octahedra that share corners with six equivalent Br(1)Mg6 octahedra and faces with eight equivalent Tc(1)Mg12 cuboctahedra. The corner-sharing octahedra are not tilted.