The compound described by Y5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 16-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), two equivalent Ni(4), four equivalent Ni(2), two equivalent As(3), and four equivalent As(1) atoms. In the second Y site, Y(2) is bonded in a 15-coordinate geometry to three equivalent Ni(2), six equivalent Ni(3), and six equivalent As(2) atoms. Zr(1) is bonded in a 13-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(3), one As(3), and four equivalent As(2) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), two equivalent Zr(1), two equivalent As(1), and two equivalent As(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), one Zr(1), one As(1), one As(3), and two equivalent As(2) atoms. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Y(2), two equivalent Zr(1), two equivalent As(2), and two equivalent As(3) atoms. In the fourth Ni site, Ni(4) is bonded in a distorted trigonal planar geometry to six equivalent Y(1) and three equivalent As(1) atoms. There are three inequivalent As sites. In the first As site, As(3) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Zr(1), two equivalent Ni(2), and four equivalent Ni(3) atoms. In the second As site, As(1) is bonded in a 9-coordinate geometry to four equivalent Y(1), one Ni(4), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the third As site, As(2) is bonded in a 9-coordinate geometry to two equivalent Y(2), two equivalent Zr(1), one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Y5Zr3(Ni4As3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.837
_cell_length_b   12.837
_cell_length_c   3.939
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   562.180
_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
  Y  Y0  1  0.182  0.182  0.500  1.0
  Y  Y1  1  0.818  0.000  0.500  1.0
  Y  Y2  1  0.000  0.818  0.500  1.0
  Y  Y3  1  0.333  0.667  0.000  1.0
  Y  Y4  1  0.667  0.333  0.000  1.0
  Zr  Zr5  1  0.562  0.562  0.000  1.0
  Zr  Zr6  1  0.438  0.000  0.000  1.0
  Zr  Zr7  1  0.000  0.438  0.000  1.0
  Ni  Ni8  1  0.723  0.723  0.500  1.0
  Ni  Ni9  1  0.277  0.000  0.500  1.0
  Ni  Ni10  1  0.000  0.277  0.500  1.0
  Ni  Ni11  1  0.182  0.375  0.000  1.0
  Ni  Ni12  1  0.625  0.807  0.000  1.0
  Ni  Ni13  1  0.193  0.818  0.000  1.0
  Ni  Ni14  1  0.807  0.625  0.000  1.0
  Ni  Ni15  1  0.818  0.193  0.000  1.0
  Ni  Ni16  1  0.375  0.182  0.000  1.0
  Ni  Ni17  1  0.361  0.482  0.500  1.0
  Ni  Ni18  1  0.518  0.879  0.500  1.0
  Ni  Ni19  1  0.121  0.639  0.500  1.0
  Ni  Ni20  1  0.879  0.518  0.500  1.0
  Ni  Ni21  1  0.639  0.121  0.500  1.0
  Ni  Ni22  1  0.482  0.361  0.500  1.0
  Ni  Ni23  1  0.000  0.000  0.000  1.0
  As  As24  1  0.822  0.822  0.000  1.0
  As  As25  1  0.178  0.000  0.000  1.0
  As  As26  1  0.000  0.178  0.000  1.0
  As  As27  1  0.172  0.479  0.500  1.0
  As  As28  1  0.521  0.692  0.500  1.0
  As  As29  1  0.308  0.828  0.500  1.0
  As  As30  1  0.692  0.521  0.500  1.0
  As  As31  1  0.828  0.308  0.500  1.0
  As  As32  1  0.479  0.172  0.500  1.0
  As  As33  1  0.355  0.355  0.000  1.0
  As  As34  1  0.645  0.000  0.000  1.0
  As  As35  1  0.000  0.645  0.000  1.0
[/CIF]
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The compound described by Y5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 16-coordinate geometry to two equivalent Ni(1), two equivalent Ni(3), two equivalent Ni(4), four equivalent Ni(2), two equivalent As(3), and four equivalent As(1) atoms. In the second Y site, Y(2) is bonded in a 15-coordinate geometry to three equivalent Ni(2), six equivalent Ni(3), and six equivalent As(2) atoms. Zr(1) is bonded in a 13-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(3), one As(3), and four equivalent As(2) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), two equivalent Zr(1), two equivalent As(1), and two equivalent As(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Y(2), two equivalent Y(1), one Zr(1), one As(1), one As(3), and two equivalent As(2) atoms. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to one Y(1), two equivalent Y(2), two equivalent Zr(1), two equivalent As(2), and two equivalent As(3) atoms. In the fourth Ni site, Ni(4) is bonded in a distorted trigonal planar geometry to six equivalent Y(1) and three equivalent As(1) atoms. There are three inequivalent As sites. In the first As site, As(3) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Zr(1), two equivalent Ni(2), and four equivalent Ni(3) atoms. In the second As site, As(1) is bonded in a 9-coordinate geometry to four equivalent Y(1), one Ni(4), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the third As site, As(2) is bonded in a 9-coordinate geometry to two equivalent Y(2), two equivalent Zr(1), one Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Y5Zr3(Ni4As3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.837
_cell_length_b   12.837
_cell_length_c   3.939
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   562.180
_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
  Y  Y0  1  0.182  0.182  0.500  1.0
  Y  Y1  1  0.818  0.000  0.500  1.0
  Y  Y2  1  0.000  0.818  0.500  1.0
  Y  Y3  1  0.333  0.667  0.000  1.0
  Y  Y4  1  0.667  0.333  0.000  1.0
  Zr  Zr5  1  0.562  0.562  0.000  1.0
  Zr  Zr6  1  0.438  0.000  0.000  1.0
  Zr  Zr7  1  0.000  0.438  0.000  1.0
  Ni  Ni8  1  0.723  0.723  0.500  1.0
  Ni  Ni9  1  0.277  0.000  0.500  1.0
  Ni  Ni10  1  0.000  0.277  0.500  1.0
  Ni  Ni11  1  0.182  0.375  0.000  1.0
  Ni  Ni12  1  0.625  0.807  0.000  1.0
  Ni  Ni13  1  0.193  0.818  0.000  1.0
  Ni  Ni14  1  0.807  0.625  0.000  1.0
  Ni  Ni15  1  0.818  0.193  0.000  1.0
  Ni  Ni16  1  0.375  0.182  0.000  1.0
  Ni  Ni17  1  0.361  0.482  0.500  1.0
  Ni  Ni18  1  0.518  0.879  0.500  1.0
  Ni  Ni19  1  0.121  0.639  0.500  1.0
  Ni  Ni20  1  0.879  0.518  0.500  1.0
  Ni  Ni21  1  0.639  0.121  0.500  1.0
  Ni  Ni22  1  0.482  0.361  0.500  1.0
  Ni  Ni23  1  0.000  0.000  0.000  1.0
  As  As24  1  0.822  0.822  0.000  1.0
  As  As25  1  0.178  0.000  0.000  1.0
  As  As26  1  0.000  0.178  0.000  1.0
  As  As27  1  0.172  0.479  0.500  1.0
  As  As28  1  0.521  0.692  0.500  1.0
  As  As29  1  0.308  0.828  0.500  1.0
  As  As30  1  0.692  0.521  0.500  1.0
  As  As31  1  0.828  0.308  0.500  1.0
  As  As32  1  0.479  0.172  0.500  1.0
  As  As33  1  0.355  0.355  0.000  1.0
  As  As34  1  0.645  0.000  0.000  1.0
  As  As35  1  0.000  0.645  0.000  1.0
[/CIF]
.