data_CaMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg6Zr
_chemical_formula_sum   'Ca1 Mg6 Zr1'
_cell_volume   195.34
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.24  0.0  1.0
  Mg  Mg2  1  0.24  0.0  0.0  1.0
  Mg  Mg3  1  0.76  0.72  0.33  1.0
  Mg  Mg4  1  0.72  0.76  0.33  1.0
  Mg  Mg5  1  0.76  0.76  0.33  1.0
  Mg  Mg6  1  0.72  0.72  0.33  1.0
  Zr  Zr7  1  0.24  0.24  0.0  1.0

data_CaMg6Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.15
_cell_length_b   9.15
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMg6Zr
_chemical_formula_sum   'Ca2 Mg12 Zr2'
_cell_volume   390.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.12  0.12  0.0  1.0
  Mg  Mg2  4  0.24  0.48  0.33  1.0
  Mg  Mg3  2  0.22  0.5  0.33  1.0
  Mg  Mg4  2  0.26  0.5  0.33  1.0
  Zr  Zr5  2  0.24  0.0  0.0  1.0

Ca Mg Mg Mg Mg Mg Mg Zr
Ca Mg Mg Mg Mg Mg Mg Zr 0 2 o o o 0 1 o o o 1 7 o o o 2 7 o o o 3 6 o o o 3 5 o o o 4 6 o o o 4 5 o o o 
CaMg6Zr is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaMg6Zr clusters. Ca(1) is bonded in a 3-coordinate geometry to one Mg(3) and two equivalent Mg(1) atoms. The Ca(1)-Mg(3) bond length is 2.72 Å. Both Ca(1)-Mg(1) bond lengths are 1.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in an L-shaped geometry to one Ca(1) and one Zr(1) atom. The Mg(1)-Zr(1) bond length is 1.53 Å. In the second Mg site, Mg(2) is bonded in an L-shaped geometry to one Mg(3) and one Mg(4) atom. The Mg(2)-Mg(3) bond length is 0.25 Å. The Mg(2)-Mg(4) bond length is 0.25 Å. In the third Mg site, Mg(3) is bonded in a distorted L-shaped geometry to one Ca(1) and two equivalent Mg(2) atoms. In the fourth Mg site, Mg(4) is bonded in an L-shaped geometry to two equivalent Mg(2) atoms. Zr(1) is bonded in an L-shaped geometry to two equivalent Mg(1) atoms.