data_MgTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc2Br
_chemical_formula_sum   'Mg1 Tc2 Br1'
_cell_volume   68.29
_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  Mg1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.49  0.0  0.33  1.0
  Tc  Tc3  1  0.49  0.0  0.92  1.0
  Br  Br0  1  0.0  0.0  0.63  1.0

data_MgTc2Br
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.89
_cell_length_b   9.26
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   117.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   MgTc2Br
_chemical_formula_sum   'Mg1 Tc2 Br1'
_cell_volume   68.29
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.0  0.0  1.0
  Tc  Tc1  1  0.5  0.08  0.0  1.0
  Tc  Tc2  1  0.5  0.67  0.0  1.0
  Br  Br3  1  0.0  0.37  0.0  1.0

Mg Tc Tc Br
Mg Tc Tc Br 0 2 - o - 0 2 o o - 0 1 o o o 0 1 - o o 0 3 o o - 1 1 + + o 1 1 o + o 1 1 + o o 1 3 o o o 1 3 + o o 2 3 + o o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 
MgTc2Br crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Tc(1) and two equivalent Tc(2) atoms. There is one shorter (3.40 Å) and one longer (3.41 Å) Mg(1)-Tc(1) bond length. There is one shorter (1.60 Å) and one longer (1.63 Å) Mg(1)-Tc(2) bond length. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), six equivalent Tc(1), and two equivalent Br(1) atoms. There are four shorter (2.89 Å) and two longer (2.99 Å) Tc(1)-Tc(1) bond lengths. There is one shorter (3.08 Å) and one longer (3.09 Å) Tc(1)-Br(1) bond length. In the second Tc site, Tc(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(1) and two equivalent Br(1) atoms. There is one shorter (3.08 Å) and one longer (3.09 Å) Tc(2)-Br(1) bond length. Br(1) is bonded in a 10-coordinate geometry to two equivalent Tc(1), two equivalent Tc(2), and six equivalent Br(1) atoms. There are four shorter (2.89 Å) and two longer (2.99 Å) Br(1)-Br(1) bond lengths.