The structure described by FeMoSi crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1), three equivalent Mo(2), three equivalent Fe(1), four equivalent Fe(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2); three Mo(1,1); two equivalent Fe(2); three equivalent Fe(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2); three Mo(1,1); two equivalent Fe(2); three equivalent Fe(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the fourth Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1); three Mo(2,2); three equivalent Fe(1); four equivalent Fe(2); one Si(3); two equivalent Si(1); and two equivalent Si(2) atoms. In the fifth Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1), three equivalent Mo(2), three equivalent Fe(1), four equivalent Fe(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the sixth Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2); three Mo(1,1); two equivalent Fe(2); three equivalent Fe(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the seventh Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1); three Mo(2,2); three equivalent Fe(1); four equivalent Fe(2); one Si(3); two equivalent Si(1); and two equivalent Si(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three Mo(1,1); three equivalent Mo(2); two equivalent Fe(2); one Si(1); one Si(3); and two equivalent Si(2) atoms to form FeFe2Si4Mo6 cuboctahedra that share corners with two equivalent Si(3)Fe2Si4Mo6 cuboctahedra, corners with two equivalent Si(1)Fe6Mo6 cuboctahedra, corners with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, corners with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, edges with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, faces with two equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, faces with three equivalent Si(3)Fe2Si4Mo6 cuboctahedra, faces with three equivalent Si(1)Fe6Mo6 cuboctahedra, faces with six equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, and faces with six equivalent Si(2)Fe2Si4Mo6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Mo(2,2); four Mo(1,1,1,1); two equivalent Fe(1); two equivalent Fe(2); and two equivalent Si(1) atoms to form FeFe4Si2Mo6 cuboctahedra that share corners with four equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, corners with four equivalent Si(3)Fe2Si4Mo6 cuboctahedra, corners with six equivalent Si(2)Fe2Si4Mo6 cuboctahedra, edges with two equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, edges with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, faces with two equivalent Si(2)Fe2Si4Mo6 cuboctahedra, faces with two equivalent Si(3)Fe2Si4Mo6 cuboctahedra, faces with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, faces with four equivalent Si(1)Fe6Mo6 cuboctahedra, and faces with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two Mo(2,2); four Mo(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form SiFe6Mo6 cuboctahedra that share corners with two equivalent Si(3)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Si(1)Fe6Mo6 cuboctahedra, corners with eight equivalent Si(2)Fe2Si4Mo6 cuboctahedra, edges with two equivalent Si(1)Fe6Mo6 cuboctahedra, edges with four equivalent Si(3)Fe2Si4Mo6 cuboctahedra, faces with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, faces with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, and faces with eight equivalent Fe(2)Fe4Si2Mo6 cuboctahedra. In the second Si site, Si(2) is bonded to two Mo(1,1); four Mo(2,2,2); two equivalent Fe(1); two equivalent Si(2); and two equivalent Si(3) atoms to form SiFe2Si4Mo6 cuboctahedra that share corners with four equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Si(1)Fe6Mo6 cuboctahedra, corners with six equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, edges with two equivalent Si(2)Fe2Si4Mo6 cuboctahedra, edges with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, faces with two equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, faces with two equivalent Si(1)Fe6Mo6 cuboctahedra, faces with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, faces with four equivalent Si(3)Fe2Si4Mo6 cuboctahedra, and faces with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra. In the third Si site, Si(3) is bonded to two Mo(1,1); four Mo(2,2); two equivalent Fe(1); and four equivalent Si(2) atoms to form SiFe2Si4Mo6 cuboctahedra that share corners with two equivalent Si(1)Fe6Mo6 cuboctahedra, corners with four equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Si(3)Fe2Si4Mo6 cuboctahedra, corners with eight equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, edges with two equivalent Si(3)Fe2Si4Mo6 cuboctahedra, edges with four equivalent Si(1)Fe6Mo6 cuboctahedra, faces with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, faces with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, and faces with eight equivalent Si(2)Fe2Si4Mo6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeSiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.800
_cell_length_b   4.800
_cell_length_c   7.496
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.845
_symmetry_Int_Tables_number   1
_cell_volume   149.827
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.999  0.001  0.257  1.0
  Fe  Fe1  1  0.999  0.001  0.743  1.0
  Fe  Fe2  1  0.832  0.656  0.000  1.0
  Fe  Fe3  1  0.344  0.168  0.000  1.0
  Si  Si4  1  0.833  0.167  0.000  1.0
  Si  Si5  1  0.167  0.338  0.500  1.0
  Si  Si6  1  0.662  0.833  0.500  1.0
  Si  Si7  1  0.167  0.833  0.500  1.0
  Mo  Mo8  1  0.333  0.667  0.191  1.0
  Mo  Mo9  1  0.666  0.334  0.321  1.0
  Mo  Mo10  1  0.666  0.334  0.679  1.0
  Mo  Mo11  1  0.333  0.667  0.809  1.0
[/CIF]
.
The structure described by FeMoSi crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1), three equivalent Mo(2), three equivalent Fe(1), four equivalent Fe(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2); three Mo(1,1); two equivalent Fe(2); three equivalent Fe(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2); three Mo(1,1); two equivalent Fe(2); three equivalent Fe(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the fourth Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1); three Mo(2,2); three equivalent Fe(1); four equivalent Fe(2); one Si(3); two equivalent Si(1); and two equivalent Si(2) atoms. In the fifth Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1), three equivalent Mo(2), three equivalent Fe(1), four equivalent Fe(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the sixth Mo site, Mo(2) is bonded in a 16-coordinate geometry to one Mo(2); three Mo(1,1); two equivalent Fe(2); three equivalent Fe(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the seventh Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(1); three Mo(2,2); three equivalent Fe(1); four equivalent Fe(2); one Si(3); two equivalent Si(1); and two equivalent Si(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three Mo(1,1); three equivalent Mo(2); two equivalent Fe(2); one Si(1); one Si(3); and two equivalent Si(2) atoms to form FeFe2Si4Mo6 cuboctahedra that share corners with two equivalent Si(3)Fe2Si4Mo6 cuboctahedra, corners with two equivalent Si(1)Fe6Mo6 cuboctahedra, corners with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, corners with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, edges with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, faces with two equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, faces with three equivalent Si(3)Fe2Si4Mo6 cuboctahedra, faces with three equivalent Si(1)Fe6Mo6 cuboctahedra, faces with six equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, and faces with six equivalent Si(2)Fe2Si4Mo6 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Mo(2,2); four Mo(1,1,1,1); two equivalent Fe(1); two equivalent Fe(2); and two equivalent Si(1) atoms to form FeFe4Si2Mo6 cuboctahedra that share corners with four equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, corners with four equivalent Si(3)Fe2Si4Mo6 cuboctahedra, corners with six equivalent Si(2)Fe2Si4Mo6 cuboctahedra, edges with two equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, edges with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, faces with two equivalent Si(2)Fe2Si4Mo6 cuboctahedra, faces with two equivalent Si(3)Fe2Si4Mo6 cuboctahedra, faces with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, faces with four equivalent Si(1)Fe6Mo6 cuboctahedra, and faces with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two Mo(2,2); four Mo(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form SiFe6Mo6 cuboctahedra that share corners with two equivalent Si(3)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Si(1)Fe6Mo6 cuboctahedra, corners with eight equivalent Si(2)Fe2Si4Mo6 cuboctahedra, edges with two equivalent Si(1)Fe6Mo6 cuboctahedra, edges with four equivalent Si(3)Fe2Si4Mo6 cuboctahedra, faces with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, faces with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, and faces with eight equivalent Fe(2)Fe4Si2Mo6 cuboctahedra. In the second Si site, Si(2) is bonded to two Mo(1,1); four Mo(2,2,2); two equivalent Fe(1); two equivalent Si(2); and two equivalent Si(3) atoms to form SiFe2Si4Mo6 cuboctahedra that share corners with four equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Si(1)Fe6Mo6 cuboctahedra, corners with six equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, edges with two equivalent Si(2)Fe2Si4Mo6 cuboctahedra, edges with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, faces with two equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, faces with two equivalent Si(1)Fe6Mo6 cuboctahedra, faces with four equivalent Si(2)Fe2Si4Mo6 cuboctahedra, faces with four equivalent Si(3)Fe2Si4Mo6 cuboctahedra, and faces with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra. In the third Si site, Si(3) is bonded to two Mo(1,1); four Mo(2,2); two equivalent Fe(1); and four equivalent Si(2) atoms to form SiFe2Si4Mo6 cuboctahedra that share corners with two equivalent Si(1)Fe6Mo6 cuboctahedra, corners with four equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, corners with four equivalent Si(3)Fe2Si4Mo6 cuboctahedra, corners with eight equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, edges with two equivalent Si(3)Fe2Si4Mo6 cuboctahedra, edges with four equivalent Si(1)Fe6Mo6 cuboctahedra, faces with four equivalent Fe(2)Fe4Si2Mo6 cuboctahedra, faces with six equivalent Fe(1)Fe2Si4Mo6 cuboctahedra, and faces with eight equivalent Si(2)Fe2Si4Mo6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeSiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.800
_cell_length_b   4.800
_cell_length_c   7.496
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.845
_symmetry_Int_Tables_number   1
_cell_volume   149.827
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.999  0.001  0.257  1.0
  Fe  Fe1  1  0.999  0.001  0.743  1.0
  Fe  Fe2  1  0.832  0.656  0.000  1.0
  Fe  Fe3  1  0.344  0.168  0.000  1.0
  Si  Si4  1  0.833  0.167  0.000  1.0
  Si  Si5  1  0.167  0.338  0.500  1.0
  Si  Si6  1  0.662  0.833  0.500  1.0
  Si  Si7  1  0.167  0.833  0.500  1.0
  Mo  Mo8  1  0.333  0.667  0.191  1.0
  Mo  Mo9  1  0.666  0.334  0.321  1.0
  Mo  Mo10  1  0.666  0.334  0.679  1.0
  Mo  Mo11  1  0.333  0.667  0.809  1.0
[/CIF]
.