data_MgTaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaBr2
_chemical_formula_sum   'Mg1 Ta1 Br2'
_cell_volume   79.56
_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  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.49  0.49  0.0  1.0
  Br  Br0  1  0.49  0.0  0.6  1.0
  Br  Br1  1  0.0  0.49  0.6  1.0

data_MgTaBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTaBr2
_chemical_formula_sum   'Mg2 Ta2 Br4'
_cell_volume   159.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.49  0.0  0.0  1.0
  Br  Br2  4  0.25  0.25  0.6  1.0

Mg Ta Br Br
Mg Ta Br Br 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 0 o o + 0 1 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 1 1 o o + 2 3 o o o 2 2 o o + 3 3 o o + 
MgTaBr2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to eight equivalent Br(1) atoms. There are a spread of Mg(1)-Br(1) bond distances ranging from 2.76-3.19 Å. Ta(1) is bonded in a 8-coordinate geometry to eight equivalent Br(1) atoms. There are a spread of Ta(1)-Br(1) bond distances ranging from 2.76-3.19 Å. Br(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Ta(1) atoms.