data_Zr3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   5.76
_cell_length_c   7.27
_cell_angle_alpha   55.39
_cell_angle_beta   49.9
_cell_angle_gamma   74.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3C2
_chemical_formula_sum   'Zr6 C4'
_cell_volume   161.46
_cell_formula_units_Z   2
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  Zr4  1  0.7  0.09  0.95  1.0
  Zr  Zr5  1  0.05  0.69  0.95  1.0
  Zr  Zr6  1  0.49  0.78  0.49  1.0
  Zr  Zr7  1  0.26  1.0  0.49  1.0
  Zr  Zr8  1  0.44  0.69  0.41  1.0
  Zr  Zr9  1  0.88  0.39  0.88  1.0
  C  C0  1  0.97  0.65  0.52  1.0
  C  C1  1  0.79  0.12  0.52  1.0
  C  C2  1  0.47  0.96  0.98  1.0
  C  C3  1  0.41  0.43  0.98  1.0

data_Zr3C2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   6.2
_cell_angle_alpha   105.29
_cell_angle_beta   105.29
_cell_angle_gamma   115.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3C2
_chemical_formula_sum   'Zr6 C4'
_cell_volume   161.46
_cell_formula_units_Z   2
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  Zr0  1  0.05  0.7  0.01  1.0
  Zr  Zr1  1  0.26  0.75  0.75  1.0
  Zr  Zr2  1  0.44  0.54  0.85  1.0
  Zr  Zr3  1  0.49  0.76  0.98  1.0
  Zr  Zr4  1  0.7  0.74  0.65  1.0
  Zr  Zr5  1  0.88  0.14  0.75  1.0
  C  C6  1  0.41  0.82  0.39  1.0
  C  C7  1  0.47  0.41  0.46  1.0
  C  C8  1  0.79  0.43  0.31  1.0
  C  C9  1  0.97  0.14  0.49  1.0

Zr Zr Zr Zr Zr Zr C C C C
Zr Zr Zr Zr Zr Zr C C C C 0 8 o - o 0 5 o o o 0 1 + - o 0 7 o o o 0 9 o o o 1 5 - o o 1 9 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 9 o o o 3 4 o o o 3 7 - + o 3 9 o + - 5 6 o o o 5 9 o o o 6 7 o + o 6 9 o o o 7 8 o - o 8 9 o + o 
Zr3C2 crystallizes in the triclinic P1 space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one C(4) atom. The Zr(1)-C(2) bond length is 2.71 Å. The Zr(1)-C(3) bond length is 1.61 Å. The Zr(1)-C(4) bond length is 2.32 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one C(2) and one C(4) atom. The Zr(2)-C(2) bond length is 3.03 Å. The Zr(2)-C(4) bond length is 2.37 Å. In the third Zr site, Zr(3) is bonded in a 4-coordinate geometry to one Zr(4), one Zr(5), one C(1), one C(2), and one C(4) atom. The Zr(3)-Zr(4) bond length is 1.62 Å. The Zr(3)-Zr(5) bond length is 1.16 Å. The Zr(3)-C(1) bond length is 2.96 Å. The Zr(3)-C(2) bond length is 3.21 Å. The Zr(3)-C(4) bond length is 2.68 Å. In the fourth Zr site, Zr(4) is bonded in a 3-coordinate geometry to one Zr(3), one C(2), and one C(4) atom. The Zr(4)-C(2) bond length is 2.72 Å. The Zr(4)-C(4) bond length is 2.65 Å. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to one Zr(3), one C(1), and one C(3) atom. The Zr(5)-C(1) bond length is 2.53 Å. The Zr(5)-C(3) bond length is 2.44 Å. In the sixth Zr site, Zr(6) is bonded in a distorted single-bond geometry to one C(1) and one C(4) atom. The Zr(6)-C(1) bond length is 1.86 Å. The Zr(6)-C(4) bond length is 2.47 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Zr(3), one Zr(5), and one Zr(6) atom. In the second C site, C(2) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), and one C(3) atom. The C(2)-C(3) bond length is 2.23 Å. In the third C site, C(3) is bonded in a single-bond geometry to one Zr(1), one Zr(5), and one C(2) atom. In the fourth C site, C(4) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), and one Zr(6) atom.