data_ZrCoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   3.87
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoSi
_chemical_formula_sum   'Zr4 Co4 Si4'
_cell_volume   179.05
_cell_formula_units_Z   4
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  Zr8  1  0.04  0.97  0.95  1.0
  Zr  Zr9  1  0.2  0.9  0.38  1.0
  Zr  Zr10  1  0.45  0.9  0.19  1.0
  Zr  Zr11  1  0.29  0.97  0.75  1.0
  Co  Co0  1  0.94  0.97  0.49  1.0
  Co  Co1  1  0.31  0.9  0.06  1.0
  Co  Co2  1  0.55  0.9  0.64  1.0
  Co  Co3  1  0.18  0.97  0.07  1.0
  Si  Si4  1  0.84  0.97  0.83  1.0
  Si  Si5  1  0.4  0.9  0.4  1.0
  Si  Si6  1  0.65  0.9  0.3  1.0
  Si  Si7  1  0.08  0.97  0.74  1.0

data_ZrCoSi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.87
_cell_length_b   6.49
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrCoSi
_chemical_formula_sum   'Zr4 Co4 Si4'
_cell_volume   179.05
_cell_formula_units_Z   4
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  2  0.03  0.3  0.38  1.0
  Zr  Zr1  2  0.03  0.54  0.19  1.0
  Co  Co2  2  0.03  0.19  0.93  1.0
  Co  Co3  2  0.03  0.44  0.51  1.0
  Si  Si4  2  0.03  0.1  0.26  1.0
  Si  Si5  2  0.03  0.34  0.17  1.0

Zr Zr Zr Zr Co Co Co Co Si Si Si Si
Zr Zr Zr Zr Co Co Co Co Si Si Si Si 0 8 - o o 0 11 o o o 0 7 o o + 1 9 o o o 1 4 - o o 2 5 o o o 2 9 o o o 2 10 o o o 3 11 o o o 3 6 o o o 4 10 o o o 4 11 + o o 5 7 o o o 6 9 o o o 6 8 o o o 8 11 + o o 9 10 o o o 
ZrCoSi crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrCoSi cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Co(2), one Si(1), and one Si(2) atom. The Zr(1)-Co(2) bond length is 1.27 Å. The Zr(1)-Si(1) bond length is 1.56 Å. The Zr(1)-Si(2) bond length is 1.53 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one Si(2) atom. The Zr(2)-Co(1) bond length is 1.92 Å. The Zr(2)-Co(2) bond length is 2.21 Å. The Zr(2)-Si(2) bond length is 1.31 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 1-coordinate geometry to one Zr(2) atom. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Co(2) atom. The Co(2)-Co(2) bond length is 0.88 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. In the second Si site, Si(2) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom.