The crystal structure described by NbMnSi crystallizes in the hexagonal P-62m space group. Nb(1) is bonded in a 5-coordinate geometry to one Si(1) and four equivalent Si(2) atoms. Mn(1) is bonded in a 4-coordinate geometry to two equivalent Si(1) and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1) and six equivalent Mn(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to six equivalent Nb(1) and three equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_MnNbSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.486
_cell_length_b   6.486
_cell_length_c   3.636
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   132.472
_cell_formula_units_Z   3
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
  Mn  Mn0  1  0.247  0.000  0.000  1.0
  Mn  Mn1  1  0.753  0.753  0.000  1.0
  Mn  Mn2  1  1.000  0.247  0.000  1.0
  Nb  Nb3  1  1.000  0.585  0.500  1.0
  Nb  Nb4  1  0.415  0.415  0.500  1.0
  Nb  Nb5  1  0.585  0.000  0.500  1.0
  Si  Si6  1  0.000  1.000  0.500  1.0
  Si  Si7  1  0.667  0.333  0.000  1.0
  Si  Si8  1  0.333  0.667  0.000  1.0
[/CIF]
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The crystal structure described by NbMnSi crystallizes in the hexagonal P-62m space group. Nb(1) is bonded in a 5-coordinate geometry to one Si(1) and four equivalent Si(2) atoms. Mn(1) is bonded in a 4-coordinate geometry to two equivalent Si(1) and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1) and six equivalent Mn(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to six equivalent Nb(1) and three equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_MnNbSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.486
_cell_length_b   6.486
_cell_length_c   3.636
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   132.472
_cell_formula_units_Z   3
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
  Mn  Mn0  1  0.247  0.000  0.000  1.0
  Mn  Mn1  1  0.753  0.753  0.000  1.0
  Mn  Mn2  1  1.000  0.247  0.000  1.0
  Nb  Nb3  1  1.000  0.585  0.500  1.0
  Nb  Nb4  1  0.415  0.415  0.500  1.0
  Nb  Nb5  1  0.585  0.000  0.500  1.0
  Si  Si6  1  0.000  1.000  0.500  1.0
  Si  Si7  1  0.667  0.333  0.000  1.0
  Si  Si8  1  0.333  0.667  0.000  1.0
[/CIF]
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