The material structure described by CeNiGa3 crystallizes in the tetragonal I-4m2 space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Ni(1), four equivalent Ga(2), and eight equivalent Ga(1) atoms. Ni(1) is bonded to four equivalent Ce(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted NiCe4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra, corners with twelve equivalent Ni(1)Ce4Ga8 cuboctahedra, edges with two equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra, faces with four equivalent Ni(1)Ce4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Ni(1), one Ga(1), and two equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Ce(1), four equivalent Ni(1), and four equivalent Ga(1) atoms to form GaCe4Ga4Ni4 cuboctahedra that share corners with four equivalent Ni(1)Ce4Ga8 cuboctahedra, corners with twelve equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra, edges with two equivalent Ni(1)Ce4Ga8 cuboctahedra, faces with four equivalent Ni(1)Ce4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_CeGa3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.953
_cell_length_b   5.953
_cell_length_c   5.953
_cell_angle_alpha   138.952
_cell_angle_beta   138.952
_cell_angle_gamma   59.448
_symmetry_Int_Tables_number   1
_cell_volume   90.066
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.620  0.620  0.000  1.0
  Ga  Ga2  1  0.380  0.380  0.000  1.0
  Ga  Ga3  1  0.750  0.250  0.500  1.0
  Ni  Ni4  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by CeNiGa3 crystallizes in the tetragonal I-4m2 space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Ni(1), four equivalent Ga(2), and eight equivalent Ga(1) atoms. Ni(1) is bonded to four equivalent Ce(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form distorted NiCe4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra, corners with twelve equivalent Ni(1)Ce4Ga8 cuboctahedra, edges with two equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra, faces with four equivalent Ni(1)Ce4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Ni(1), one Ga(1), and two equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Ce(1), four equivalent Ni(1), and four equivalent Ga(1) atoms to form GaCe4Ga4Ni4 cuboctahedra that share corners with four equivalent Ni(1)Ce4Ga8 cuboctahedra, corners with twelve equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra, edges with two equivalent Ni(1)Ce4Ga8 cuboctahedra, faces with four equivalent Ni(1)Ce4Ga8 cuboctahedra, and faces with four equivalent Ga(2)Ce4Ga4Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_CeGa3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.953
_cell_length_b   5.953
_cell_length_c   5.953
_cell_angle_alpha   138.952
_cell_angle_beta   138.952
_cell_angle_gamma   59.448
_symmetry_Int_Tables_number   1
_cell_volume   90.066
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.620  0.620  0.000  1.0
  Ga  Ga2  1  0.380  0.380  0.000  1.0
  Ga  Ga3  1  0.750  0.250  0.500  1.0
  Ni  Ni4  1  0.250  0.750  0.500  1.0
[/CIF]
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