data_KMg2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   5.19
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Zr
_chemical_formula_sum   'K1 Mg2 Zr1'
_cell_volume   112.18
_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
  K  K0  1  0.0  0.0  0.37  1.0
  Mg  Mg1  1  0.54  0.6  0.11  1.0
  Mg  Mg2  1  0.0  0.0  0.92  1.0
  Zr  Zr3  1  0.54  0.6  0.11  1.0

data_KMg2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.19
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Zr
_chemical_formula_sum   'K1 Mg2 Zr1'
_cell_volume   112.18
_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
  K  K0  1  0.0  0.0  0.37  1.0
  Mg  Mg1  1  0.0  0.0  0.92  1.0
  Mg  Mg2  1  0.54  0.6  0.11  1.0
  Zr  Zr3  1  0.54  0.6  0.11  1.0

K Mg Mg Zr 0 3 - - o 0 3 o - o 0 1 - - o 0 1 o - o 0 0 + o o 0 2 o o - 1 3 o o o 1 2 + + - 1 2 o + - 2 3 - - + 2 3 o - + 2 2 + o o 
KMg2Zr crystallizes in the triclinic P1 space group. K(1) is bonded in a 8-coordinate geometry to two equivalent K(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. Both K(1)-K(1) bond lengths are 3.08 Å. There is one shorter (3.14 Å) and one longer (3.88 Å) K(1)-Mg(2) bond length. There are a spread of K(1)-Mg(1) bond distances ranging from 3.11-3.95 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to four equivalent K(1) and one Zr(1) atom. The Mg(1)-Zr(1) bond length is 0.00 Å. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent K(1), two equivalent Mg(2), and four equivalent Zr(1) atoms. Both Mg(2)-Mg(2) bond lengths are 3.08 Å. There are a spread of Mg(2)-Zr(1) bond distances ranging from 2.86-3.75 Å. Zr(1) is bonded in a single-bond geometry to one Mg(1) and four equivalent Mg(2) atoms.