The crystal structure described by Sc6Sn5 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to two equivalent Sn(3) and four equivalent Sn(1) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Sn(1), two equivalent Sn(2), and four equivalent Sn(3) atoms. In the third Sc site, Sc(3) is bonded to one Sn(3), two equivalent Sn(2), and four equivalent Sn(1) atoms to form a mixture of distorted edge, face, and corner-sharing ScSn7 pentagonal bipyramids. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one Sc(2), four equivalent Sc(1), and four equivalent Sc(3) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to four equivalent Sc(2), four equivalent Sc(3), and two equivalent Sn(2) atoms. In the third Sn site, Sn(3) is bonded in a 7-coordinate geometry to one Sc(3), two equivalent Sc(1), and four equivalent Sc(2) atoms. is represented by the CIF card [CIF]
data_Sc6Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.111
_cell_length_b   8.863
_cell_length_c   10.954
_cell_angle_alpha   113.855
_cell_angle_beta   106.197
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   516.741
_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
  Sc  Sc0  1  0.556  0.306  0.612  1.0
  Sc  Sc1  1  0.444  0.694  0.388  1.0
  Sc  Sc2  1  0.944  0.694  0.388  1.0
  Sc  Sc3  1  0.056  0.306  0.612  1.0
  Sc  Sc4  1  0.439  0.678  0.878  1.0
  Sc  Sc5  1  0.561  0.322  0.122  1.0
  Sc  Sc6  1  0.939  0.200  0.878  1.0
  Sc  Sc7  1  0.061  0.800  0.122  1.0
  Sc  Sc8  1  0.141  0.257  0.283  1.0
  Sc  Sc9  1  0.859  0.743  0.717  1.0
  Sc  Sc10  1  0.641  0.026  0.283  1.0
  Sc  Sc11  1  0.359  0.974  0.717  1.0
  Sn  Sn12  1  0.292  0.596  0.584  1.0
  Sn  Sn13  1  0.708  0.404  0.416  1.0
  Sn  Sn14  1  0.792  0.988  0.584  1.0
  Sn  Sn15  1  0.208  0.012  0.416  1.0
  Sn  Sn16  1  0.250  1.000  1.000  1.0
  Sn  Sn17  1  0.750  0.000  1.000  1.0
  Sn  Sn18  1  0.072  0.477  0.145  1.0
  Sn  Sn19  1  0.927  0.523  0.855  1.0
  Sn  Sn20  1  0.573  0.668  0.145  1.0
  Sn  Sn21  1  0.427  0.332  0.855  1.0
[/CIF]
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The crystal structure described by Sc6Sn5 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to two equivalent Sn(3) and four equivalent Sn(1) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Sn(1), two equivalent Sn(2), and four equivalent Sn(3) atoms. In the third Sc site, Sc(3) is bonded to one Sn(3), two equivalent Sn(2), and four equivalent Sn(1) atoms to form a mixture of distorted edge, face, and corner-sharing ScSn7 pentagonal bipyramids. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one Sc(2), four equivalent Sc(1), and four equivalent Sc(3) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to four equivalent Sc(2), four equivalent Sc(3), and two equivalent Sn(2) atoms. In the third Sn site, Sn(3) is bonded in a 7-coordinate geometry to one Sc(3), two equivalent Sc(1), and four equivalent Sc(2) atoms. is represented by the CIF card [CIF]
data_Sc6Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.111
_cell_length_b   8.863
_cell_length_c   10.954
_cell_angle_alpha   113.855
_cell_angle_beta   106.197
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   516.741
_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
  Sc  Sc0  1  0.556  0.306  0.612  1.0
  Sc  Sc1  1  0.444  0.694  0.388  1.0
  Sc  Sc2  1  0.944  0.694  0.388  1.0
  Sc  Sc3  1  0.056  0.306  0.612  1.0
  Sc  Sc4  1  0.439  0.678  0.878  1.0
  Sc  Sc5  1  0.561  0.322  0.122  1.0
  Sc  Sc6  1  0.939  0.200  0.878  1.0
  Sc  Sc7  1  0.061  0.800  0.122  1.0
  Sc  Sc8  1  0.141  0.257  0.283  1.0
  Sc  Sc9  1  0.859  0.743  0.717  1.0
  Sc  Sc10  1  0.641  0.026  0.283  1.0
  Sc  Sc11  1  0.359  0.974  0.717  1.0
  Sn  Sn12  1  0.292  0.596  0.584  1.0
  Sn  Sn13  1  0.708  0.404  0.416  1.0
  Sn  Sn14  1  0.792  0.988  0.584  1.0
  Sn  Sn15  1  0.208  0.012  0.416  1.0
  Sn  Sn16  1  0.250  1.000  1.000  1.0
  Sn  Sn17  1  0.750  0.000  1.000  1.0
  Sn  Sn18  1  0.072  0.477  0.145  1.0
  Sn  Sn19  1  0.927  0.523  0.855  1.0
  Sn  Sn20  1  0.573  0.668  0.145  1.0
  Sn  Sn21  1  0.427  0.332  0.855  1.0
[/CIF]
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