The material structure described by Zr3Zn3C crystallizes in the cubic Fd-3m space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent C(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Zr(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnZr6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Zr6Zn6 cuboctahedra, corners with six equivalent Zn(1)Zr6Zn6 cuboctahedra, corners with three equivalent C(1)Zr6 octahedra, faces with four equivalent Zn(2)Zr6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr6Zn6 cuboctahedra, and faces with three equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Zn site, Zn(2) is bonded to six equivalent Zr(1) and six equivalent Zn(1) atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Zr6Zn6 cuboctahedra, edges with six equivalent C(1)Zr6 octahedra, faces with six equivalent Zn(2)Zr6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Zr6Zn6 cuboctahedra. C(1) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent Zn(1)Zr6Zn6 cuboctahedra, corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent Zn(2)Zr6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Zr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. is represented by the CIF card [CIF]
data_Zr3Zn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.617
_cell_length_b   8.616
_cell_length_c   8.617
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   452.359
_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  Zr0  1  0.441  0.441  0.059  1.0
  Zr  Zr1  1  0.059  0.441  0.059  1.0
  Zr  Zr2  1  0.441  0.059  0.059  1.0
  Zr  Zr3  1  0.059  0.059  0.441  1.0
  Zr  Zr4  1  0.441  0.059  0.441  1.0
  Zr  Zr5  1  0.059  0.441  0.441  1.0
  Zr  Zr6  1  0.809  0.809  0.191  1.0
  Zr  Zr7  1  0.191  0.809  0.191  1.0
  Zr  Zr8  1  0.809  0.191  0.191  1.0
  Zr  Zr9  1  0.191  0.191  0.809  1.0
  Zr  Zr10  1  0.809  0.191  0.809  1.0
  Zr  Zr11  1  0.191  0.809  0.809  1.0
  Zn  Zn12  1  0.830  0.830  0.511  1.0
  Zn  Zn13  1  0.830  0.511  0.830  1.0
  Zn  Zn14  1  0.511  0.830  0.830  1.0
  Zn  Zn15  1  0.830  0.830  0.830  1.0
  Zn  Zn16  1  0.420  0.420  0.739  1.0
  Zn  Zn17  1  0.420  0.739  0.420  1.0
  Zn  Zn18  1  0.739  0.420  0.420  1.0
  Zn  Zn19  1  0.420  0.420  0.420  1.0
  Zn  Zn20  1  0.625  0.625  0.125  1.0
  Zn  Zn21  1  0.625  0.125  0.625  1.0
  Zn  Zn22  1  0.125  0.625  0.625  1.0
  Zn  Zn23  1  0.625  0.625  0.625  1.0
  C  C24  1  0.125  0.125  0.625  1.0
  C  C25  1  0.125  0.625  0.125  1.0
  C  C26  1  0.625  0.125  0.125  1.0
  C  C27  1  0.125  0.125  0.125  1.0
[/CIF]
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The material structure described by Zr3Zn3C crystallizes in the cubic Fd-3m space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent C(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Zr(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnZr6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Zr6Zn6 cuboctahedra, corners with six equivalent Zn(1)Zr6Zn6 cuboctahedra, corners with three equivalent C(1)Zr6 octahedra, faces with four equivalent Zn(2)Zr6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr6Zn6 cuboctahedra, and faces with three equivalent C(1)Zr6 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second Zn site, Zn(2) is bonded to six equivalent Zr(1) and six equivalent Zn(1) atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Zr6Zn6 cuboctahedra, edges with six equivalent C(1)Zr6 octahedra, faces with six equivalent Zn(2)Zr6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Zr6Zn6 cuboctahedra. C(1) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent Zn(1)Zr6Zn6 cuboctahedra, corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent Zn(2)Zr6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Zr6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. is represented by the CIF card [CIF]
data_Zr3Zn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.617
_cell_length_b   8.616
_cell_length_c   8.617
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   452.359
_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  Zr0  1  0.441  0.441  0.059  1.0
  Zr  Zr1  1  0.059  0.441  0.059  1.0
  Zr  Zr2  1  0.441  0.059  0.059  1.0
  Zr  Zr3  1  0.059  0.059  0.441  1.0
  Zr  Zr4  1  0.441  0.059  0.441  1.0
  Zr  Zr5  1  0.059  0.441  0.441  1.0
  Zr  Zr6  1  0.809  0.809  0.191  1.0
  Zr  Zr7  1  0.191  0.809  0.191  1.0
  Zr  Zr8  1  0.809  0.191  0.191  1.0
  Zr  Zr9  1  0.191  0.191  0.809  1.0
  Zr  Zr10  1  0.809  0.191  0.809  1.0
  Zr  Zr11  1  0.191  0.809  0.809  1.0
  Zn  Zn12  1  0.830  0.830  0.511  1.0
  Zn  Zn13  1  0.830  0.511  0.830  1.0
  Zn  Zn14  1  0.511  0.830  0.830  1.0
  Zn  Zn15  1  0.830  0.830  0.830  1.0
  Zn  Zn16  1  0.420  0.420  0.739  1.0
  Zn  Zn17  1  0.420  0.739  0.420  1.0
  Zn  Zn18  1  0.739  0.420  0.420  1.0
  Zn  Zn19  1  0.420  0.420  0.420  1.0
  Zn  Zn20  1  0.625  0.625  0.125  1.0
  Zn  Zn21  1  0.625  0.125  0.625  1.0
  Zn  Zn22  1  0.125  0.625  0.625  1.0
  Zn  Zn23  1  0.625  0.625  0.625  1.0
  C  C24  1  0.125  0.125  0.625  1.0
  C  C25  1  0.125  0.625  0.125  1.0
  C  C26  1  0.625  0.125  0.125  1.0
  C  C27  1  0.125  0.125  0.125  1.0
[/CIF]
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