The material described by ScMnSi crystallizes in the hexagonal P-62m space group. Sc(1) is bonded in a 11-coordinate geometry to six equivalent Mn(1), one Si(1), and four equivalent Si(2) atoms. Mn(1) is bonded in a 4-coordinate geometry to six equivalent Sc(1), 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 Sc(1) and six equivalent Mn(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to six equivalent Sc(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_ScMnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.652
_cell_length_b   6.652
_cell_length_c   3.870
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.303
_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
  Sc  Sc0  1  0.416  0.416  0.500  1.0
  Sc  Sc1  1  0.584  1.000  0.500  1.0
  Sc  Sc2  1  1.000  0.584  0.500  1.0
  Mn  Mn3  1  0.000  0.241  1.000  1.0
  Mn  Mn4  1  0.241  0.000  1.000  1.0
  Mn  Mn5  1  0.759  0.759  1.000  1.0
  Si  Si6  1  1.000  0.000  0.500  1.0
  Si  Si7  1  0.667  0.333  1.000  1.0
  Si  Si8  1  0.333  0.667  1.000  1.0
[/CIF]
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The material described by ScMnSi crystallizes in the hexagonal P-62m space group. Sc(1) is bonded in a 11-coordinate geometry to six equivalent Mn(1), one Si(1), and four equivalent Si(2) atoms. Mn(1) is bonded in a 4-coordinate geometry to six equivalent Sc(1), 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 Sc(1) and six equivalent Mn(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to six equivalent Sc(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_ScMnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.652
_cell_length_b   6.652
_cell_length_c   3.870
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.303
_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
  Sc  Sc0  1  0.416  0.416  0.500  1.0
  Sc  Sc1  1  0.584  1.000  0.500  1.0
  Sc  Sc2  1  1.000  0.584  0.500  1.0
  Mn  Mn3  1  0.000  0.241  1.000  1.0
  Mn  Mn4  1  0.241  0.000  1.000  1.0
  Mn  Mn5  1  0.759  0.759  1.000  1.0
  Si  Si6  1  1.000  0.000  0.500  1.0
  Si  Si7  1  0.667  0.333  1.000  1.0
  Si  Si8  1  0.333  0.667  1.000  1.0
[/CIF]
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