The material described by Gd4Ni13C4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 14-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), two equivalent Ni(5), four equivalent Ni(2), and four equivalent Ni(4) atoms. In the second Gd site, Gd(2) is bonded in a 15-coordinate geometry to one Ni(5), two equivalent Ni(3), four equivalent Ni(2), four equivalent Ni(4), and four equivalent C(2) atoms. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Gd(1), four equivalent Ni(4), and four equivalent Ni(5) atoms to form NiGd4Ni8 cuboctahedra that share corners with four equivalent C(1)Ni6 octahedra and faces with two equivalent Ni(1)Gd4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. In the second Ni site, Ni(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Gd(1), two equivalent Gd(2), one C(1), and one C(2) atom. In the third Ni site, Ni(3) is bonded in a linear geometry to two equivalent Gd(1), two equivalent Gd(2), and two equivalent C(1) atoms. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to two equivalent Gd(1), two equivalent Gd(2), one Ni(1), two equivalent Ni(5), and one C(1) atom. In the fifth Ni site, Ni(5) is bonded in a 9-coordinate geometry to one Gd(2), two equivalent Gd(1), two equivalent Ni(1), and four equivalent Ni(4) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form CNi6 octahedra that share corners with two equivalent Ni(1)Gd4Ni8 cuboctahedra and corners with two equivalent C(1)Ni6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded in a 7-coordinate geometry to four equivalent Gd(2), two equivalent Ni(2), and one C(2) atom. is represented by the CIF card [CIF]
data_Gd4Ni13C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.355
_cell_length_b   8.355
_cell_length_c   3.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.122
_symmetry_Int_Tables_number   1
_cell_volume   269.599
_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
  Gd  Gd0  1  0.312  0.688  1.000  1.0
  Gd  Gd1  1  0.688  0.312  0.000  1.0
  Gd  Gd2  1  0.847  0.847  1.000  1.0
  Gd  Gd3  1  0.153  0.153  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.715  0.069  0.500  1.0
  Ni  Ni6  1  0.285  0.931  0.500  1.0
  Ni  Ni7  1  0.931  0.285  0.500  1.0
  Ni  Ni8  1  0.069  0.715  0.500  1.0
  Ni  Ni9  1  0.500  0.000  1.000  1.0
  Ni  Ni10  1  0.000  0.500  0.000  1.0
  Ni  Ni11  1  0.574  0.790  0.500  1.0
  Ni  Ni12  1  0.426  0.210  0.500  1.0
  Ni  Ni13  1  0.210  0.426  0.500  1.0
  Ni  Ni14  1  0.790  0.574  0.500  1.0
  Ni  Ni15  1  0.622  0.622  1.000  1.0
  Ni  Ni16  1  0.378  0.378  0.000  1.0
  C  C17  1  0.500  0.000  0.500  1.0
  C  C18  1  0.000  0.500  0.500  1.0
  C  C19  1  0.943  0.057  0.500  1.0
  C  C20  1  0.057  0.943  0.500  1.0
[/CIF]
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The material described by Gd4Ni13C4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 14-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), two equivalent Ni(5), four equivalent Ni(2), and four equivalent Ni(4) atoms. In the second Gd site, Gd(2) is bonded in a 15-coordinate geometry to one Ni(5), two equivalent Ni(3), four equivalent Ni(2), four equivalent Ni(4), and four equivalent C(2) atoms. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Gd(1), four equivalent Ni(4), and four equivalent Ni(5) atoms to form NiGd4Ni8 cuboctahedra that share corners with four equivalent C(1)Ni6 octahedra and faces with two equivalent Ni(1)Gd4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. In the second Ni site, Ni(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Gd(1), two equivalent Gd(2), one C(1), and one C(2) atom. In the third Ni site, Ni(3) is bonded in a linear geometry to two equivalent Gd(1), two equivalent Gd(2), and two equivalent C(1) atoms. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to two equivalent Gd(1), two equivalent Gd(2), one Ni(1), two equivalent Ni(5), and one C(1) atom. In the fifth Ni site, Ni(5) is bonded in a 9-coordinate geometry to one Gd(2), two equivalent Gd(1), two equivalent Ni(1), and four equivalent Ni(4) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ni(2), two equivalent Ni(3), and two equivalent Ni(4) atoms to form CNi6 octahedra that share corners with two equivalent Ni(1)Gd4Ni8 cuboctahedra and corners with two equivalent C(1)Ni6 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded in a 7-coordinate geometry to four equivalent Gd(2), two equivalent Ni(2), and one C(2) atom. is represented by the CIF card [CIF]
data_Gd4Ni13C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.355
_cell_length_b   8.355
_cell_length_c   3.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.122
_symmetry_Int_Tables_number   1
_cell_volume   269.599
_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
  Gd  Gd0  1  0.312  0.688  1.000  1.0
  Gd  Gd1  1  0.688  0.312  0.000  1.0
  Gd  Gd2  1  0.847  0.847  1.000  1.0
  Gd  Gd3  1  0.153  0.153  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.715  0.069  0.500  1.0
  Ni  Ni6  1  0.285  0.931  0.500  1.0
  Ni  Ni7  1  0.931  0.285  0.500  1.0
  Ni  Ni8  1  0.069  0.715  0.500  1.0
  Ni  Ni9  1  0.500  0.000  1.000  1.0
  Ni  Ni10  1  0.000  0.500  0.000  1.0
  Ni  Ni11  1  0.574  0.790  0.500  1.0
  Ni  Ni12  1  0.426  0.210  0.500  1.0
  Ni  Ni13  1  0.210  0.426  0.500  1.0
  Ni  Ni14  1  0.790  0.574  0.500  1.0
  Ni  Ni15  1  0.622  0.622  1.000  1.0
  Ni  Ni16  1  0.378  0.378  0.000  1.0
  C  C17  1  0.500  0.000  0.500  1.0
  C  C18  1  0.000  0.500  0.500  1.0
  C  C19  1  0.943  0.057  0.500  1.0
  C  C20  1  0.057  0.943  0.500  1.0
[/CIF]
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