The crystal structure described by Ni3As is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ni(1) is bonded to eight equivalent Ni(1) and four equivalent As(1) atoms to form NiNi8As4 cuboctahedra that share corners with four equivalent As(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Ni8As4 cuboctahedra, edges with six equivalent As(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8As4 cuboctahedra, faces with four equivalent As(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Ni8As4 cuboctahedra. As(1) is bonded to twelve equivalent Ni(1) atoms to form AsNi12 cuboctahedra that share corners with six equivalent As(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Ni8As4 cuboctahedra, edges with eighteen equivalent Ni(1)Ni8As4 cuboctahedra, faces with eight equivalent As(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8As4 cuboctahedra. is represented by the CIF card [CIF]
data_Ni3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.094
_cell_length_b   5.094
_cell_length_c   4.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   92.352
_cell_formula_units_Z   2
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  0.167  0.334  0.250  1.0
  Ni  Ni1  1  0.666  0.833  0.250  1.0
  Ni  Ni2  1  0.167  0.833  0.250  1.0
  Ni  Ni3  1  0.833  0.666  0.750  1.0
  Ni  Ni4  1  0.334  0.167  0.750  1.0
  Ni  Ni5  1  0.833  0.167  0.750  1.0
  As  As6  1  0.333  0.667  0.750  1.0
  As  As7  1  0.667  0.333  0.250  1.0
[/CIF]
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The crystal structure described by Ni3As is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ni(1) is bonded to eight equivalent Ni(1) and four equivalent As(1) atoms to form NiNi8As4 cuboctahedra that share corners with four equivalent As(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Ni8As4 cuboctahedra, edges with six equivalent As(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8As4 cuboctahedra, faces with four equivalent As(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Ni8As4 cuboctahedra. As(1) is bonded to twelve equivalent Ni(1) atoms to form AsNi12 cuboctahedra that share corners with six equivalent As(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Ni8As4 cuboctahedra, edges with eighteen equivalent Ni(1)Ni8As4 cuboctahedra, faces with eight equivalent As(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8As4 cuboctahedra. is represented by the CIF card [CIF]
data_Ni3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.094
_cell_length_b   5.094
_cell_length_c   4.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   92.352
_cell_formula_units_Z   2
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  0.167  0.334  0.250  1.0
  Ni  Ni1  1  0.666  0.833  0.250  1.0
  Ni  Ni2  1  0.167  0.833  0.250  1.0
  Ni  Ni3  1  0.833  0.666  0.750  1.0
  Ni  Ni4  1  0.334  0.167  0.750  1.0
  Ni  Ni5  1  0.833  0.167  0.750  1.0
  As  As6  1  0.333  0.667  0.750  1.0
  As  As7  1  0.667  0.333  0.250  1.0
[/CIF]
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