data_Sr2ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrCu
_chemical_formula_sum   'Sr2 Zr1 Cu1'
_cell_volume   118.47
_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
  Sr  Sr1  1  0.76  0.76  0.06  1.0
  Sr  Sr2  1  0.76  0.76  0.44  1.0
  Zr  Zr3  1  0.0  0.0  0.75  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Sr2ZrCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZrCu
_chemical_formula_sum   'Sr4 Zr2 Cu2'
_cell_volume   236.95
_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
  Sr  Sr0  2  0.26  0.5  0.06  1.0
  Sr  Sr1  2  0.26  0.5  0.44  1.0
  Zr  Zr2  2  0.0  0.0  0.75  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0

Sr Sr Zr Cu
Sr Sr Zr Cu 0 3 + + o 0 1 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 o o + 
Sr2ZrCu crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sr2ZrCu clusters. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a single-bond geometry to one Cu(1) atom. The Sr(1)-Cu(1) bond length is 1.32 Å. In the second Sr site, Sr(2) is bonded in a distorted single-bond geometry to one Zr(1) atom. The Sr(2)-Zr(1) bond length is 3.17 Å. Zr(1) is bonded in a distorted single-bond geometry to one Sr(2) and one Cu(1) atom. The Zr(1)-Cu(1) bond length is 2.34 Å. Cu(1) is bonded in a distorted single-bond geometry to one Sr(1) and one Zr(1) atom.