data_Ba4MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4MgZr
_chemical_formula_sum   'Ba4 Mg1 Zr1'
_cell_volume   278.13
_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
  Ba  Ba0  1  0.89  0.89  0.47  1.0
  Ba  Ba1  1  0.89  0.47  0.89  1.0
  Ba  Ba2  1  0.47  0.89  0.89  1.0
  Ba  Ba3  1  0.47  0.47  0.47  1.0
  Mg  Mg4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.59  0.59  0.59  1.0

data_Ba4MgZr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   17.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba4MgZr
_chemical_formula_sum   'Ba12 Mg3 Zr3'
_cell_volume   834.4
_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
  Ba  Ba0  9  0.19  0.39  0.92  1.0
  Ba  Ba1  3  0.0  0.0  0.53  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  Zr  Zr3  3  0.0  0.0  0.41  1.0

Ba Ba Ba Ba Mg Zr
Ba Ba Ba Ba Mg Zr 0 5 o o o 0 1 o o o 0 2 o o o 0 4 + + o 1 4 + o + 1 5 o o o 1 2 o o o 2 4 o + + 2 5 o o o 3 5 o o o 
Ba3MgBaZr1 is alpha As structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Ba3Mg clusters and three BaZr1 clusters. In each Ba3Mg cluster, Ba(1) is bonded in a 1-coordinate geometry to one Mg(1) atom. The Ba(1)-Mg(1) bond length is 2.88 Å. Mg(1) is bonded in a distorted T-shaped geometry to three equivalent Ba(1) atoms. In each BaZr1 cluster, Ba(2) is bonded in a single-bond geometry to one Zr(1) atom. The Ba(2)-Zr(1) bond length is 2.15 Å. Zr(1) is bonded in a distorted single-bond geometry to one Ba(2) atom.