The crystal structure described by BaMg6Zr crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, and faces with six equivalent Zr(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), one Mg(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Ba(1), one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zr(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(3), four equivalent Mg(1), and two equivalent Zr(1) atoms. Zr(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent Ba(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_BaMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.240
_cell_length_b   6.752
_cell_length_c   6.752
_cell_angle_alpha   119.535
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.847
_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  0.500  0.413  0.587  1.0
  Mg  Mg1  1  0.000  0.601  0.941  1.0
  Mg  Mg2  1  0.000  0.059  0.399  1.0
  Mg  Mg3  1  0.000  0.593  0.407  1.0
  Mg  Mg4  1  0.500  0.919  0.598  1.0
  Mg  Mg5  1  0.500  0.402  0.081  1.0
  Mg  Mg6  1  0.500  0.927  0.073  1.0
  Zr  Zr7  1  0.000  0.086  0.914  1.0
[/CIF]
.
The crystal structure described by BaMg6Zr crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, and faces with six equivalent Zr(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), one Mg(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Ba(1), one Mg(3), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Zr(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(3), four equivalent Mg(1), and two equivalent Zr(1) atoms. Zr(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent Ba(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_BaMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.240
_cell_length_b   6.752
_cell_length_c   6.752
_cell_angle_alpha   119.535
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.847
_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  0.500  0.413  0.587  1.0
  Mg  Mg1  1  0.000  0.601  0.941  1.0
  Mg  Mg2  1  0.000  0.059  0.399  1.0
  Mg  Mg3  1  0.000  0.593  0.407  1.0
  Mg  Mg4  1  0.500  0.919  0.598  1.0
  Mg  Mg5  1  0.500  0.402  0.081  1.0
  Mg  Mg6  1  0.500  0.927  0.073  1.0
  Zr  Zr7  1  0.000  0.086  0.914  1.0
[/CIF]
.