data_Ba2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   6.34
_cell_angle_alpha   109.3
_cell_angle_beta   109.3
_cell_angle_gamma   31.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgZr
_chemical_formula_sum   'Ba2 Mg1 Zr1'
_cell_volume   150.92
_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  0.16  0.0  0.63  1.0
  Ba  Ba1  1  0.79  0.0  0.81  1.0
  Mg  Mg2  1  0.14  0.0  0.95  1.0
  Zr  Zr3  1  0.26  0.0  0.5  1.0

data_Ba2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   6.34
_cell_length_c   7.01
_cell_angle_alpha   109.3
_cell_angle_beta   105.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgZr
_chemical_formula_sum   'Ba2 Mg1 Zr1'
_cell_volume   150.92
_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  0.0  0.63  0.16  1.0
  Ba  Ba1  1  0.0  0.81  0.79  1.0
  Mg  Mg2  1  0.0  0.95  0.14  1.0
  Zr  Zr3  1  0.0  0.5  0.26  1.0

Ba Ba Mg Zr
Ba Ba Mg Zr 0 3 o o o 0 2 o o o 1 2 + o o 
Ba2MgZr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2MgZr cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one Zr(1) atom. The Ba(1)-Mg(1) bond length is 2.12 Å. The Ba(1)-Zr(1) bond length is 1.22 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Mg(1) atom. The Ba(2)-Mg(1) bond length is 2.32 Å. Mg(1) is bonded in an L-shaped geometry to one Ba(1) and one Ba(2) atom. Zr(1) is bonded in a single-bond geometry to one Ba(1) atom.