data_Ca2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.71
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgZr
_chemical_formula_sum   'Ca2 Mg1 Zr1'
_cell_volume   121.71
_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  0.3  1.0
  Ca  Ca1  1  0.72  0.35  0.08  1.0
  Mg  Mg2  1  0.0  0.0  0.99  1.0
  Zr  Zr3  1  0.72  0.35  0.45  1.0

data_Ca2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.71
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgZr
_chemical_formula_sum   'Ca2 Mg1 Zr1'
_cell_volume   121.71
_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  0.3  1.0
  Ca  Ca1  1  0.72  0.35  0.08  1.0
  Mg  Mg2  1  0.0  0.0  0.99  1.0
  Zr  Zr3  1  0.72  0.35  0.45  1.0

Ca Ca Mg Zr
Ca2MgZr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2MgZr cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Zr(1) atom. The Ca(1)-Mg(1) bond length is 2.36 Å. The Ca(1)-Zr(1) bond length is 2.21 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Mg(1) atom. The Ca(2)-Mg(1) bond length is 2.04 Å. Mg(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Ca(2) atom. Zr(1) is bonded in a 1-coordinate geometry to one Ca(1) atom.