The material described by PrMg12 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Pr(1) atoms to form a mixture of distorted corner, edge, and face-sharing MgPr2Mg10 cuboctahedra. In the second Mg site, Mg(3) is bonded in a distorted q6 geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Pr(1) atoms. In the third Mg site, Mg(2) is bonded in a 10-coordinate geometry to one Mg(2), four equivalent Mg(1), four equivalent Mg(3), and one Pr(1) atom. Pr(1) is bonded in a 20-coordinate geometry to four equivalent Mg(2), eight equivalent Mg(1), and eight equivalent Mg(3) atoms. is represented by the CIF card [CIF]
data_PrMg12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.905
_cell_length_b   7.818
_cell_length_c   7.818
_cell_angle_alpha   81.784
_cell_angle_beta   67.867
_cell_angle_gamma   67.867
_symmetry_Int_Tables_number   1
_cell_volume   309.693
_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
  Pr  Pr0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.000  1.0
  Mg  Mg4  1  0.000  0.000  0.500  1.0
  Mg  Mg5  1  0.353  0.648  0.648  1.0
  Mg  Mg6  1  0.000  0.352  0.648  1.0
  Mg  Mg7  1  0.000  0.648  0.352  1.0
  Mg  Mg8  1  0.647  0.352  0.352  1.0
  Mg  Mg9  1  0.288  0.212  0.212  1.0
  Mg  Mg10  1  0.500  0.788  0.212  1.0
  Mg  Mg11  1  0.500  0.212  0.788  1.0
  Mg  Mg12  1  0.712  0.788  0.788  1.0
[/CIF]
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The material described by PrMg12 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Pr(1) atoms to form a mixture of distorted corner, edge, and face-sharing MgPr2Mg10 cuboctahedra. In the second Mg site, Mg(3) is bonded in a distorted q6 geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Pr(1) atoms. In the third Mg site, Mg(2) is bonded in a 10-coordinate geometry to one Mg(2), four equivalent Mg(1), four equivalent Mg(3), and one Pr(1) atom. Pr(1) is bonded in a 20-coordinate geometry to four equivalent Mg(2), eight equivalent Mg(1), and eight equivalent Mg(3) atoms. is represented by the CIF card [CIF]
data_PrMg12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.905
_cell_length_b   7.818
_cell_length_c   7.818
_cell_angle_alpha   81.784
_cell_angle_beta   67.867
_cell_angle_gamma   67.867
_symmetry_Int_Tables_number   1
_cell_volume   309.693
_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
  Pr  Pr0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.000  1.0
  Mg  Mg4  1  0.000  0.000  0.500  1.0
  Mg  Mg5  1  0.353  0.648  0.648  1.0
  Mg  Mg6  1  0.000  0.352  0.648  1.0
  Mg  Mg7  1  0.000  0.648  0.352  1.0
  Mg  Mg8  1  0.647  0.352  0.352  1.0
  Mg  Mg9  1  0.288  0.212  0.212  1.0
  Mg  Mg10  1  0.500  0.788  0.212  1.0
  Mg  Mg11  1  0.500  0.212  0.788  1.0
  Mg  Mg12  1  0.712  0.788  0.788  1.0
[/CIF]
.