data_MgPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPdBr2
_chemical_formula_sum   'Mg1 Pd1 Br2'
_cell_volume   86.28
_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
  Pd  Pd3  1  0.26  0.26  0.26  1.0
  Br  Br0  1  0.51  0.51  0.51  1.0
  Br  Br1  1  0.75  0.75  0.75  1.0

data_MgPdBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgPdBr2
_chemical_formula_sum   'Mg3 Pd3 Br6'
_cell_volume   258.85
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Pd  Pd1  3  0.0  0.0  0.74  1.0
  Br  Br2  3  0.0  0.0  0.25  1.0
  Br  Br3  3  0.0  0.0  0.49  1.0

Mg Pd Br Br
Mg Pd Br Br 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - - o 1 3 - o - 1 3 - o o 1 3 o - - 1 3 o - o 1 3 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
MgPdBr2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Pd(1) and four equivalent Br(2) atoms. There are three shorter (3.00 Å) and one longer (3.17 Å) Mg(1)-Pd(1) bond length. There is one shorter (2.99 Å) and three longer (3.05 Å) Mg(1)-Br(2) bond lengths. Pd(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Br(1) atoms. There is one shorter (2.99 Å) and three longer (3.05 Å) Pd(1)-Br(1) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Pd(1) atoms to form distorted corner-sharing BrPd4 tetrahedra. In the second Br site, Br(2) is bonded to four equivalent Mg(1) atoms to form corner-sharing BrMg4 tetrahedra.