data_Ca2ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   3.41
_cell_angle_alpha   90.77
_cell_angle_beta   90.77
_cell_angle_gamma   109.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrCu
_chemical_formula_sum   'Ca2 Zr1 Cu1'
_cell_volume   104.9
_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  0.61  0.66  0.71  1.0
  Ca  Ca1  1  0.61  0.34  0.71  1.0
  Zr  Zr3  1  0.29  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Ca2ZrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   109.67
_cell_angle_beta   90.77
_cell_angle_gamma   90.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrCu
_chemical_formula_sum   'Ca2 Zr1 Cu1'
_cell_volume   104.9
_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  0.71  0.61  0.34  1.0
  Ca  Ca1  1  0.71  0.61  0.66  1.0
  Zr  Zr2  1  0.0  0.29  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Ca Ca Zr Cu
Ca2ZrCu crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to one Ca(2) and one Cu(1) atom. The Ca(1)-Ca(2) bond length is 1.88 Å. The Ca(1)-Cu(1) bond length is 2.60 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Zr(1), and one Cu(1) atom. There is one shorter (2.39 Å) and one longer (3.19 Å) Ca(2)-Zr(1) bond length. The Ca(2)-Cu(1) bond length is 3.56 Å. Zr(1) is bonded in a 2-coordinate geometry to two equivalent Ca(2) and one Cu(1) atom. The Zr(1)-Cu(1) bond length is 1.66 Å. Cu(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and one Zr(1) atom.