data_CaLa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   5.18
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Zr
_chemical_formula_sum   'Ca1 La2 Zr1'
_cell_volume   131.37
_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  0.72  0.0  0.27  1.0
  La  La1  1  0.54  0.59  0.13  1.0
  La  La2  1  0.79  0.0  0.89  1.0
  Zr  Zr3  1  1.0  0.59  0.46  1.0

data_CaLa2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.18
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Zr
_chemical_formula_sum   'Ca1 La2 Zr1'
_cell_volume   131.37
_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  0.72  0.0  0.27  1.0
  La  La1  1  0.54  0.59  0.13  1.0
  La  La2  1  0.79  0.0  0.89  1.0
  Zr  Zr3  1  1.0  0.59  0.46  1.0

Ca La La Zr
Ca La La Zr 0 1 o - o 0 3 o - o 0 2 o o - 1 3 - o o 1 3 o o o 1 2 o + - 
CaLa2Zr crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Zr(1) atoms. The Ca(1)-La(2) bond length is 2.72 Å. There is one shorter (2.43 Å) and one longer (3.26 Å) Ca(1)-La(1) bond length. There is one shorter (2.71 Å) and one longer (3.47 Å) Ca(1)-Zr(1) bond length. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and two equivalent Zr(1) atoms. There is one shorter (2.82 Å) and one longer (3.00 Å) La(1)-Zr(1) bond length. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Ca(1) and one Zr(1) atom. The La(2)-Zr(1) bond length is 3.85 Å. Zr(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(2), and two equivalent La(1) atoms.