data_CaZr2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   5.13
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   99.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Al
_chemical_formula_sum   'Ca1 Zr2 Al1'
_cell_volume   96.76
_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  Ca1  1  0.1  0.0  0.94  1.0
  Zr  Zr2  1  0.84  0.56  0.63  1.0
  Zr  Zr3  1  0.37  0.56  0.25  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_CaZr2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.13
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   99.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Al
_chemical_formula_sum   'Ca1 Zr2 Al1'
_cell_volume   96.76
_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  0.1  0.0  0.94  1.0
  Zr  Zr1  1  0.37  0.56  0.25  1.0
  Zr  Zr2  1  0.84  0.56  0.63  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ca Zr Zr Al
Ca Zr Zr Al 0 3 o o + 0 1 - - o 0 2 o - + 1 2 o o o 1 2 + o o 1 1 + o o 1 3 + + + 2 3 o o o 2 3 o + o 2 2 + o o 
CaZr2Al crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to two equivalent Zr(1), two equivalent Zr(2), and one Al(1) atom. There is one shorter (2.93 Å) and one longer (3.45 Å) Ca(1)-Zr(1) bond length. There is one shorter (2.93 Å) and one longer (3.45 Å) Ca(1)-Zr(2) bond length. The Ca(1)-Al(1) bond length is 0.52 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and two equivalent Zr(2) atoms. There is one shorter (2.52 Å) and one longer (3.06 Å) Zr(1)-Zr(2) bond length. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), two equivalent Zr(1), two equivalent Zr(2), and three equivalent Al(1) atoms. Both Zr(2)-Zr(2) bond lengths are 3.21 Å. There are a spread of Zr(2)-Al(1) bond distances ranging from 2.84-3.52 Å. Al(1) is bonded in a single-bond geometry to one Ca(1) and three equivalent Zr(2) atoms.