The material described by Ni5(Mo2As3)6 crystallizes in the monoclinic C2/m space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one Ni(1), one As(5), one As(7), two equivalent As(1), and two equivalent As(4) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one Ni(1), one As(4), one As(8), two equivalent As(2), and two equivalent As(5) atoms. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to one Ni(2), one As(9), two equivalent As(3), and three equivalent As(6) atoms. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one As(1), two equivalent As(4), and three equivalent As(7) atoms. In the fifth Mo site, Mo(5) is bonded in a 7-coordinate geometry to one Ni(3), one As(2), one As(8), two equivalent As(5), and two equivalent As(9) atoms. In the sixth Mo site, Mo(6) is bonded in a 7-coordinate geometry to one Ni(3), one As(3), one As(9), two equivalent As(6), and two equivalent As(8) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Mo(1), one Mo(2), one As(4), one As(5), two equivalent As(1), and two equivalent As(2) atoms to form distorted edge-sharing NiMo2As6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent Mo(3), two equivalent As(6), and four equivalent As(3) atoms to form distorted edge-sharing NiMo2As6 octahedra. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Mo(5), one Mo(6), one As(2), one As(3), two equivalent As(8), and two equivalent As(9) atoms. There are nine inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Mo(4), two equivalent Mo(1), and two equivalent Ni(1) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Mo(5), two equivalent Mo(2), one Ni(3), and two equivalent Ni(1) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Mo(6), two equivalent Mo(3), one Ni(3), and two equivalent Ni(2) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(4), and one Ni(1) atom. In the fifth As site, As(5) is bonded in a 6-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(5), and one Ni(1) atom. In the sixth As site, As(6) is bonded in a 6-coordinate geometry to two equivalent Mo(6), three equivalent Mo(3), and one Ni(2) atom. In the seventh As site, As(7) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(4), and one As(7) atom. In the eighth As site, As(8) is bonded in a 6-coordinate geometry to one Mo(2), one Mo(5), two equivalent Mo(6), and two equivalent Ni(3) atoms. In the ninth As site, As(9) is bonded in a 6-coordinate geometry to one Mo(3), one Mo(6), two equivalent Mo(5), and two equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Ni5(Mo2As3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.784
_cell_length_b   6.784
_cell_length_c   26.356
_cell_angle_alpha   76.696
_cell_angle_beta   76.696
_cell_angle_gamma   28.593
_symmetry_Int_Tables_number   1
_cell_volume   563.946
_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
  Ni  Ni0  1  0.332  0.332  0.167  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.668  0.668  0.833  1.0
  Ni  Ni3  1  0.667  0.667  0.333  1.0
  Ni  Ni4  1  0.333  0.333  0.667  1.0
  Mo  Mo5  1  0.448  0.448  0.879  1.0
  Mo  Mo6  1  0.113  0.113  0.208  1.0
  Mo  Mo7  1  0.780  0.780  0.543  1.0
  Mo  Mo8  1  0.552  0.552  0.121  1.0
  Mo  Mo9  1  0.220  0.220  0.457  1.0
  Mo  Mo10  1  0.887  0.887  0.792  1.0
  Mo  Mo11  1  0.218  0.218  0.961  1.0
  Mo  Mo12  1  0.881  0.881  0.292  1.0
  Mo  Mo13  1  0.547  0.547  0.626  1.0
  Mo  Mo14  1  0.782  0.782  0.039  1.0
  Mo  Mo15  1  0.453  0.453  0.374  1.0
  Mo  Mo16  1  0.119  0.119  0.708  1.0
  As  As17  1  0.087  0.087  0.899  1.0
  As  As18  1  0.748  0.748  0.232  1.0
  As  As19  1  0.414  0.414  0.566  1.0
  As  As20  1  0.913  0.913  0.101  1.0
  As  As21  1  0.586  0.586  0.434  1.0
  As  As22  1  0.252  0.252  0.768  1.0
  As  As23  1  0.795  0.795  0.887  1.0
  As  As24  1  0.463  0.463  0.218  1.0
  As  As25  1  0.128  0.128  0.553  1.0
  As  As26  1  0.205  0.205  0.113  1.0
  As  As27  1  0.872  0.872  0.447  1.0
  As  As28  1  0.537  0.537  0.782  1.0
  As  As29  1  0.404  0.404  0.983  1.0
  As  As30  1  0.062  0.062  0.309  1.0
  As  As31  1  0.728  0.728  0.643  1.0
  As  As32  1  0.596  0.596  0.017  1.0
  As  As33  1  0.272  0.272  0.357  1.0
  As  As34  1  0.938  0.938  0.691  1.0
[/CIF]
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The material described by Ni5(Mo2As3)6 crystallizes in the monoclinic C2/m space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one Ni(1), one As(5), one As(7), two equivalent As(1), and two equivalent As(4) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one Ni(1), one As(4), one As(8), two equivalent As(2), and two equivalent As(5) atoms. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to one Ni(2), one As(9), two equivalent As(3), and three equivalent As(6) atoms. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one As(1), two equivalent As(4), and three equivalent As(7) atoms. In the fifth Mo site, Mo(5) is bonded in a 7-coordinate geometry to one Ni(3), one As(2), one As(8), two equivalent As(5), and two equivalent As(9) atoms. In the sixth Mo site, Mo(6) is bonded in a 7-coordinate geometry to one Ni(3), one As(3), one As(9), two equivalent As(6), and two equivalent As(8) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Mo(1), one Mo(2), one As(4), one As(5), two equivalent As(1), and two equivalent As(2) atoms to form distorted edge-sharing NiMo2As6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent Mo(3), two equivalent As(6), and four equivalent As(3) atoms to form distorted edge-sharing NiMo2As6 octahedra. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Mo(5), one Mo(6), one As(2), one As(3), two equivalent As(8), and two equivalent As(9) atoms. There are nine inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Mo(4), two equivalent Mo(1), and two equivalent Ni(1) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Mo(5), two equivalent Mo(2), one Ni(3), and two equivalent Ni(1) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Mo(6), two equivalent Mo(3), one Ni(3), and two equivalent Ni(2) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(4), and one Ni(1) atom. In the fifth As site, As(5) is bonded in a 6-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(5), and one Ni(1) atom. In the sixth As site, As(6) is bonded in a 6-coordinate geometry to two equivalent Mo(6), three equivalent Mo(3), and one Ni(2) atom. In the seventh As site, As(7) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(4), and one As(7) atom. In the eighth As site, As(8) is bonded in a 6-coordinate geometry to one Mo(2), one Mo(5), two equivalent Mo(6), and two equivalent Ni(3) atoms. In the ninth As site, As(9) is bonded in a 6-coordinate geometry to one Mo(3), one Mo(6), two equivalent Mo(5), and two equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Ni5(Mo2As3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.784
_cell_length_b   6.784
_cell_length_c   26.356
_cell_angle_alpha   76.696
_cell_angle_beta   76.696
_cell_angle_gamma   28.593
_symmetry_Int_Tables_number   1
_cell_volume   563.946
_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
  Ni  Ni0  1  0.332  0.332  0.167  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.668  0.668  0.833  1.0
  Ni  Ni3  1  0.667  0.667  0.333  1.0
  Ni  Ni4  1  0.333  0.333  0.667  1.0
  Mo  Mo5  1  0.448  0.448  0.879  1.0
  Mo  Mo6  1  0.113  0.113  0.208  1.0
  Mo  Mo7  1  0.780  0.780  0.543  1.0
  Mo  Mo8  1  0.552  0.552  0.121  1.0
  Mo  Mo9  1  0.220  0.220  0.457  1.0
  Mo  Mo10  1  0.887  0.887  0.792  1.0
  Mo  Mo11  1  0.218  0.218  0.961  1.0
  Mo  Mo12  1  0.881  0.881  0.292  1.0
  Mo  Mo13  1  0.547  0.547  0.626  1.0
  Mo  Mo14  1  0.782  0.782  0.039  1.0
  Mo  Mo15  1  0.453  0.453  0.374  1.0
  Mo  Mo16  1  0.119  0.119  0.708  1.0
  As  As17  1  0.087  0.087  0.899  1.0
  As  As18  1  0.748  0.748  0.232  1.0
  As  As19  1  0.414  0.414  0.566  1.0
  As  As20  1  0.913  0.913  0.101  1.0
  As  As21  1  0.586  0.586  0.434  1.0
  As  As22  1  0.252  0.252  0.768  1.0
  As  As23  1  0.795  0.795  0.887  1.0
  As  As24  1  0.463  0.463  0.218  1.0
  As  As25  1  0.128  0.128  0.553  1.0
  As  As26  1  0.205  0.205  0.113  1.0
  As  As27  1  0.872  0.872  0.447  1.0
  As  As28  1  0.537  0.537  0.782  1.0
  As  As29  1  0.404  0.404  0.983  1.0
  As  As30  1  0.062  0.062  0.309  1.0
  As  As31  1  0.728  0.728  0.643  1.0
  As  As32  1  0.596  0.596  0.017  1.0
  As  As33  1  0.272  0.272  0.357  1.0
  As  As34  1  0.938  0.938  0.691  1.0
[/CIF]
.