The material described by CeSiAs3 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one As(6), two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to one As(5), two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one As(2), one As(6), and two equivalent As(5) atoms to form corner-sharing SiAs4 tetrahedra. In the second Si site, Si(2) is bonded to one As(1), one As(5), and two equivalent As(6) atoms to form corner-sharing SiAs4 tetrahedra. There are six inequivalent As sites. In the first As site, As(5) is bonded in a rectangular see-saw-like geometry to one Ce(2), one Si(2), and two equivalent Si(1) atoms. In the second As site, As(6) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Si(1), and two equivalent Si(2) atoms. In the third As site, As(1) is bonded to two equivalent Ce(1), two equivalent Ce(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fourth As site, As(2) is bonded to two equivalent Ce(1), two equivalent Ce(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fifth As site, As(3) is bonded in a 7-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and three equivalent As(4) atoms. In the sixth As site, As(4) is bonded in a 7-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and three equivalent As(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeSiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.991
_cell_length_b   25.814
_cell_length_c   5.908
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   913.736
_cell_formula_units_Z   8
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  0.513  0.415  0.753  1.0
  Ce  Ce1  1  0.487  0.585  0.253  1.0
  Ce  Ce2  1  0.987  0.915  0.253  1.0
  Ce  Ce3  1  0.013  0.085  0.753  1.0
  Ce  Ce4  1  0.017  0.410  0.253  1.0
  Ce  Ce5  1  0.983  0.590  0.753  1.0
  Ce  Ce6  1  0.483  0.910  0.753  1.0
  Ce  Ce7  1  0.517  0.090  0.253  1.0
  Si  Si8  1  0.442  0.296  0.337  1.0
  Si  Si9  1  0.558  0.704  0.837  1.0
  Si  Si10  1  0.058  0.796  0.837  1.0
  Si  Si11  1  0.942  0.204  0.337  1.0
  Si  Si12  1  0.114  0.294  0.834  1.0
  Si  Si13  1  0.886  0.706  0.334  1.0
  Si  Si14  1  0.386  0.794  0.334  1.0
  Si  Si15  1  0.614  0.206  0.834  1.0
  As  As16  1  0.011  0.380  0.749  1.0
  As  As17  1  0.989  0.620  0.249  1.0
  As  As18  1  0.489  0.880  0.249  1.0
  As  As19  1  0.511  0.120  0.749  1.0
  As  As20  1  0.525  0.383  0.249  1.0
  As  As21  1  0.475  0.617  0.749  1.0
  As  As22  1  0.975  0.883  0.749  1.0
  As  As23  1  0.025  0.117  0.249  1.0
  As  As24  1  0.773  0.499  0.499  1.0
  As  As25  1  0.227  0.501  0.999  1.0
  As  As26  1  0.727  0.999  0.999  1.0
  As  As27  1  0.273  0.001  0.499  1.0
  As  As28  1  0.229  0.501  0.515  1.0
  As  As29  1  0.771  0.499  0.015  1.0
  As  As30  1  0.271  0.001  0.015  1.0
  As  As31  1  0.729  0.999  0.515  1.0
  As  As32  1  0.063  0.289  0.235  1.0
  As  As33  1  0.937  0.711  0.735  1.0
  As  As34  1  0.437  0.789  0.735  1.0
  As  As35  1  0.563  0.211  0.235  1.0
  As  As36  1  0.496  0.293  0.736  1.0
  As  As37  1  0.504  0.707  0.236  1.0
  As  As38  1  0.004  0.793  0.236  1.0
  As  As39  1  0.996  0.207  0.736  1.0
[/CIF]
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The material described by CeSiAs3 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one As(6), two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to one As(5), two equivalent As(1), two equivalent As(2), two equivalent As(3), and two equivalent As(4) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one As(2), one As(6), and two equivalent As(5) atoms to form corner-sharing SiAs4 tetrahedra. In the second Si site, Si(2) is bonded to one As(1), one As(5), and two equivalent As(6) atoms to form corner-sharing SiAs4 tetrahedra. There are six inequivalent As sites. In the first As site, As(5) is bonded in a rectangular see-saw-like geometry to one Ce(2), one Si(2), and two equivalent Si(1) atoms. In the second As site, As(6) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Si(1), and two equivalent Si(2) atoms. In the third As site, As(1) is bonded to two equivalent Ce(1), two equivalent Ce(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fourth As site, As(2) is bonded to two equivalent Ce(1), two equivalent Ce(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fifth As site, As(3) is bonded in a 7-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and three equivalent As(4) atoms. In the sixth As site, As(4) is bonded in a 7-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and three equivalent As(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeSiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.991
_cell_length_b   25.814
_cell_length_c   5.908
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   913.736
_cell_formula_units_Z   8
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  0.513  0.415  0.753  1.0
  Ce  Ce1  1  0.487  0.585  0.253  1.0
  Ce  Ce2  1  0.987  0.915  0.253  1.0
  Ce  Ce3  1  0.013  0.085  0.753  1.0
  Ce  Ce4  1  0.017  0.410  0.253  1.0
  Ce  Ce5  1  0.983  0.590  0.753  1.0
  Ce  Ce6  1  0.483  0.910  0.753  1.0
  Ce  Ce7  1  0.517  0.090  0.253  1.0
  Si  Si8  1  0.442  0.296  0.337  1.0
  Si  Si9  1  0.558  0.704  0.837  1.0
  Si  Si10  1  0.058  0.796  0.837  1.0
  Si  Si11  1  0.942  0.204  0.337  1.0
  Si  Si12  1  0.114  0.294  0.834  1.0
  Si  Si13  1  0.886  0.706  0.334  1.0
  Si  Si14  1  0.386  0.794  0.334  1.0
  Si  Si15  1  0.614  0.206  0.834  1.0
  As  As16  1  0.011  0.380  0.749  1.0
  As  As17  1  0.989  0.620  0.249  1.0
  As  As18  1  0.489  0.880  0.249  1.0
  As  As19  1  0.511  0.120  0.749  1.0
  As  As20  1  0.525  0.383  0.249  1.0
  As  As21  1  0.475  0.617  0.749  1.0
  As  As22  1  0.975  0.883  0.749  1.0
  As  As23  1  0.025  0.117  0.249  1.0
  As  As24  1  0.773  0.499  0.499  1.0
  As  As25  1  0.227  0.501  0.999  1.0
  As  As26  1  0.727  0.999  0.999  1.0
  As  As27  1  0.273  0.001  0.499  1.0
  As  As28  1  0.229  0.501  0.515  1.0
  As  As29  1  0.771  0.499  0.015  1.0
  As  As30  1  0.271  0.001  0.015  1.0
  As  As31  1  0.729  0.999  0.515  1.0
  As  As32  1  0.063  0.289  0.235  1.0
  As  As33  1  0.937  0.711  0.735  1.0
  As  As34  1  0.437  0.789  0.735  1.0
  As  As35  1  0.563  0.211  0.235  1.0
  As  As36  1  0.496  0.293  0.736  1.0
  As  As37  1  0.504  0.707  0.236  1.0
  As  As38  1  0.004  0.793  0.236  1.0
  As  As39  1  0.996  0.207  0.736  1.0
[/CIF]
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