The crystal structure described by CeCoSi3 crystallizes in the tetragonal I-4m2 space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Co(1), four equivalent Si(2), and eight equivalent Si(1) atoms. Co(1) is bonded to four equivalent Ce(1), four equivalent Si(1), and four equivalent Si(2) atoms to form distorted CoCe4Si8 cuboctahedra that share corners with four equivalent Si(2)Ce4Co4Si4 cuboctahedra, corners with twelve equivalent Co(1)Ce4Si8 cuboctahedra, edges with two equivalent Si(2)Ce4Co4Si4 cuboctahedra, faces with four equivalent Co(1)Ce4Si8 cuboctahedra, and faces with four equivalent Si(2)Ce4Co4Si4 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Co(1), one Si(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded to four equivalent Ce(1), four equivalent Co(1), and four equivalent Si(1) atoms to form distorted SiCe4Co4Si4 cuboctahedra that share corners with four equivalent Co(1)Ce4Si8 cuboctahedra, corners with twelve equivalent Si(2)Ce4Co4Si4 cuboctahedra, edges with two equivalent Co(1)Ce4Si8 cuboctahedra, faces with four equivalent Co(1)Ce4Si8 cuboctahedra, and faces with four equivalent Si(2)Ce4Co4Si4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.733
_cell_length_b   5.733
_cell_length_c   5.733
_cell_angle_alpha   139.521
_cell_angle_beta   139.521
_cell_angle_gamma   58.582
_symmetry_Int_Tables_number   1
_cell_volume   78.667
_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
  Co  Co1  1  0.250  0.750  0.500  1.0
  Si  Si2  1  0.620  0.620  0.000  1.0
  Si  Si3  1  0.380  0.380  0.000  1.0
  Si  Si4  1  0.750  0.250  0.500  1.0
[/CIF]
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The crystal structure described by CeCoSi3 crystallizes in the tetragonal I-4m2 space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Co(1), four equivalent Si(2), and eight equivalent Si(1) atoms. Co(1) is bonded to four equivalent Ce(1), four equivalent Si(1), and four equivalent Si(2) atoms to form distorted CoCe4Si8 cuboctahedra that share corners with four equivalent Si(2)Ce4Co4Si4 cuboctahedra, corners with twelve equivalent Co(1)Ce4Si8 cuboctahedra, edges with two equivalent Si(2)Ce4Co4Si4 cuboctahedra, faces with four equivalent Co(1)Ce4Si8 cuboctahedra, and faces with four equivalent Si(2)Ce4Co4Si4 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Co(1), one Si(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded to four equivalent Ce(1), four equivalent Co(1), and four equivalent Si(1) atoms to form distorted SiCe4Co4Si4 cuboctahedra that share corners with four equivalent Co(1)Ce4Si8 cuboctahedra, corners with twelve equivalent Si(2)Ce4Co4Si4 cuboctahedra, edges with two equivalent Co(1)Ce4Si8 cuboctahedra, faces with four equivalent Co(1)Ce4Si8 cuboctahedra, and faces with four equivalent Si(2)Ce4Co4Si4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.733
_cell_length_b   5.733
_cell_length_c   5.733
_cell_angle_alpha   139.521
_cell_angle_beta   139.521
_cell_angle_gamma   58.582
_symmetry_Int_Tables_number   1
_cell_volume   78.667
_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
  Co  Co1  1  0.250  0.750  0.500  1.0
  Si  Si2  1  0.620  0.620  0.000  1.0
  Si  Si3  1  0.380  0.380  0.000  1.0
  Si  Si4  1  0.750  0.250  0.500  1.0
[/CIF]
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