The structure described by Nb5Mo5Si6 is Khatyrkite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Mo(2), one Mo(4), two equivalent Mo(3), one Si(2), one Si(5), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Mo(2), one Mo(3), one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(5) atoms. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), two equivalent Mo(5), one Si(2), one Si(5), two equivalent Si(1), and two equivalent Si(4) atoms. In the fourth Nb site, Nb(4) is bonded in a 11-coordinate geometry to two equivalent Nb(4), one Mo(1), one Mo(2), one Mo(3), one Mo(4), one Mo(5), one Si(2), one Si(3), one Si(4), and one Si(5) atom. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Nb(3), two equivalent Nb(4), one Si(3), one Si(5), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Mo site, Mo(2) is bonded in a 14-coordinate geometry to one Nb(1), one Nb(2), two equivalent Nb(3), two equivalent Nb(4), two equivalent Mo(3), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(5) atoms. In the third Mo site, Mo(3) is bonded in a 15-coordinate geometry to one Nb(2), one Nb(3), two equivalent Nb(1), two equivalent Nb(4), one Mo(5), two equivalent Mo(2), one Si(3), one Si(5), two equivalent Si(1), and two equivalent Si(2) atoms. In the fourth Mo site, Mo(4) is bonded in a 7-coordinate geometry to one Nb(1), two equivalent Nb(4), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the fifth Mo site, Mo(5) is bonded in a 11-coordinate geometry to two equivalent Nb(3), two equivalent Nb(4), one Mo(3), one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(2) atoms. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), one Mo(1), one Mo(2), one Mo(3), one Mo(4), one Mo(5), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Nb(1), one Nb(3), two equivalent Nb(4), one Mo(2), one Mo(4), two equivalent Mo(3), and two equivalent Mo(5) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one Nb(2), two equivalent Nb(1), two equivalent Nb(4), one Mo(1), one Mo(3), one Mo(5), and two equivalent Mo(4) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one Nb(2), two equivalent Nb(3), two equivalent Nb(4), one Mo(2), one Mo(4), one Mo(5), and two equivalent Mo(1) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to one Nb(1), one Nb(3), two equivalent Nb(2), two equivalent Nb(4), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_Nb5Si6Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   7.405
_cell_length_c   7.398
_cell_angle_alpha   96.456
_cell_angle_beta   109.941
_cell_angle_gamma   70.077
_symmetry_Int_Tables_number   1
_cell_volume   244.321
_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
  Nb  Nb0  1  0.278  0.298  0.854  1.0
  Nb  Nb1  1  0.777  0.146  0.701  1.0
  Nb  Nb2  1  0.224  0.852  0.301  1.0
  Nb  Nb3  1  0.251  0.500  0.501  1.0
  Nb  Nb4  1  0.750  0.500  0.501  1.0
  Si  Si5  1  0.254  0.997  0.001  1.0
  Si  Si6  1  0.750  0.997  0.001  1.0
  Si  Si7  1  0.330  0.502  0.162  1.0
  Si  Si8  1  0.669  0.504  0.841  1.0
  Si  Si9  1  0.831  0.836  0.497  1.0
  Si  Si10  1  0.168  0.164  0.499  1.0
  Mo  Mo11  1  0.424  0.855  0.703  1.0
  Mo  Mo12  1  0.572  0.148  0.292  1.0
  Mo  Mo13  1  0.925  0.296  0.146  1.0
  Mo  Mo14  1  0.074  0.706  0.854  1.0
  Mo  Mo15  1  0.724  0.700  0.147  1.0
[/CIF]
.
The structure described by Nb5Mo5Si6 is Khatyrkite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Mo(2), one Mo(4), two equivalent Mo(3), one Si(2), one Si(5), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Mo(2), one Mo(3), one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(5) atoms. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), two equivalent Mo(5), one Si(2), one Si(5), two equivalent Si(1), and two equivalent Si(4) atoms. In the fourth Nb site, Nb(4) is bonded in a 11-coordinate geometry to two equivalent Nb(4), one Mo(1), one Mo(2), one Mo(3), one Mo(4), one Mo(5), one Si(2), one Si(3), one Si(4), and one Si(5) atom. There are five inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Nb(3), two equivalent Nb(4), one Si(3), one Si(5), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Mo site, Mo(2) is bonded in a 14-coordinate geometry to one Nb(1), one Nb(2), two equivalent Nb(3), two equivalent Nb(4), two equivalent Mo(3), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(5) atoms. In the third Mo site, Mo(3) is bonded in a 15-coordinate geometry to one Nb(2), one Nb(3), two equivalent Nb(1), two equivalent Nb(4), one Mo(5), two equivalent Mo(2), one Si(3), one Si(5), two equivalent Si(1), and two equivalent Si(2) atoms. In the fourth Mo site, Mo(4) is bonded in a 7-coordinate geometry to one Nb(1), two equivalent Nb(4), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the fifth Mo site, Mo(5) is bonded in a 11-coordinate geometry to two equivalent Nb(3), two equivalent Nb(4), one Mo(3), one Si(3), one Si(4), two equivalent Si(1), and two equivalent Si(2) atoms. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), one Mo(1), one Mo(2), one Mo(3), one Mo(4), one Mo(5), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Nb(1), one Nb(3), two equivalent Nb(4), one Mo(2), one Mo(4), two equivalent Mo(3), and two equivalent Mo(5) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one Nb(2), two equivalent Nb(1), two equivalent Nb(4), one Mo(1), one Mo(3), one Mo(5), and two equivalent Mo(4) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one Nb(2), two equivalent Nb(3), two equivalent Nb(4), one Mo(2), one Mo(4), one Mo(5), and two equivalent Mo(1) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to one Nb(1), one Nb(3), two equivalent Nb(2), two equivalent Nb(4), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. is represented by the CIF file [CIF]
data_Nb5Si6Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   7.405
_cell_length_c   7.398
_cell_angle_alpha   96.456
_cell_angle_beta   109.941
_cell_angle_gamma   70.077
_symmetry_Int_Tables_number   1
_cell_volume   244.321
_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
  Nb  Nb0  1  0.278  0.298  0.854  1.0
  Nb  Nb1  1  0.777  0.146  0.701  1.0
  Nb  Nb2  1  0.224  0.852  0.301  1.0
  Nb  Nb3  1  0.251  0.500  0.501  1.0
  Nb  Nb4  1  0.750  0.500  0.501  1.0
  Si  Si5  1  0.254  0.997  0.001  1.0
  Si  Si6  1  0.750  0.997  0.001  1.0
  Si  Si7  1  0.330  0.502  0.162  1.0
  Si  Si8  1  0.669  0.504  0.841  1.0
  Si  Si9  1  0.831  0.836  0.497  1.0
  Si  Si10  1  0.168  0.164  0.499  1.0
  Mo  Mo11  1  0.424  0.855  0.703  1.0
  Mo  Mo12  1  0.572  0.148  0.292  1.0
  Mo  Mo13  1  0.925  0.296  0.146  1.0
  Mo  Mo14  1  0.074  0.706  0.854  1.0
  Mo  Mo15  1  0.724  0.700  0.147  1.0
[/CIF]
.