data_MgTaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   7.19
_cell_angle_alpha   108.6
_cell_angle_beta   108.6
_cell_angle_gamma   33.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaBr2
_chemical_formula_sum   'Mg1 Ta1 Br2'
_cell_volume   118.6
_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  Mg2  1  0.88  0.0  0.22  1.0
  Ta  Ta3  1  0.85  0.0  0.65  1.0
  Br  Br0  1  0.74  0.0  0.6  1.0
  Br  Br1  1  0.24  0.0  0.7  1.0

data_MgTaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.67
_cell_length_c   7.19
_cell_angle_alpha   108.6
_cell_angle_beta   90.0
_cell_angle_gamma   106.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaBr2
_chemical_formula_sum   'Mg1 Ta1 Br2'
_cell_volume   118.6
_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  0.12  0.78  1.0
  Ta  Ta1  1  0.0  0.15  0.35  1.0
  Br  Br2  1  0.0  0.26  0.4  1.0
  Br  Br3  1  0.0  0.76  0.3  1.0

Mg Ta Br Br
Mg Ta Br Br 0 2 o o o 0 1 o o o 0 0 + - o 0 3 + o o 1 2 o o o 1 3 + o o 
MgTaBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgTaBr2 cluster. Mg(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Mg(1)-Br(1) bond length is 3.08 Å. Ta(1) is bonded in a distorted single-bond geometry to one Br(1) and one Br(2) atom. The Ta(1)-Br(1) bond length is 0.59 Å. The Ta(1)-Br(2) bond length is 2.16 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Mg(1) and one Ta(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Ta(1) atom.