data_ZrCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Si
_chemical_formula_sum   'Zr1 Cu2 Si1'
_cell_volume   59.46
_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
  Zr  Zr3  1  0.12  0.0  0.63  1.0
  Cu  Cu0  1  0.0  0.0  0.09  1.0
  Cu  Cu1  1  0.12  0.0  0.74  1.0
  Si  Si2  1  0.0  0.0  0.46  1.0

data_ZrCu2Si
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrCu2Si
_chemical_formula_sum   'Zr1 Cu2 Si1'
_cell_volume   59.5
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  1  0.12  0.0  0.63  1.0
  Cu  Cu1  1  0.0  0.0  0.09  1.0
  Si  Si2  1  0.0  0.0  0.46  1.0
  Cu  Cu3  1  0.12  0.0  0.74  1.0

Zr Cu Cu Si
ZrCu2Si crystallizes in the monoclinic Pm space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one Si(1) atom. The Zr(1)-Cu(2) bond length is 0.71 Å. The Zr(1)-Si(1) bond length is 1.14 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Cu(2), four equivalent Cu(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing CuCu5Si octahedra. The corner-sharing octahedra are not tilted. The Cu(1)-Cu(2) bond length is 2.27 Å. All Cu(1)-Cu(1) bond lengths are 3.06 Å. The Cu(1)-Si(1) bond length is 2.34 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Zr(1) and one Cu(1) atom. Si(1) is bonded in a single-bond geometry to one Zr(1) and one Cu(1) atom.