The compound described by La3Sn5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one Sn(1), four equivalent Sn(2), and four equivalent Sn(3) atoms. In the second La site, La(2) is bonded in a 10-coordinate geometry to two equivalent Sn(1), four equivalent Sn(2), and four equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one La(1), four equivalent La(2), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to two equivalent La(1), four equivalent La(2), one Sn(1), one Sn(2), and two equivalent Sn(3) atoms. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Sn(1), and two equivalent Sn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.711
_cell_length_b   6.711
_cell_length_c   10.686
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.508
_symmetry_Int_Tables_number   1
_cell_volume   469.867
_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
  La  La0  1  0.639  0.639  0.250  1.0
  La  La1  1  0.361  0.361  0.750  1.0
  La  La2  1  0.202  0.798  0.500  1.0
  La  La3  1  0.202  0.798  0.000  1.0
  La  La4  1  0.798  0.202  0.500  1.0
  La  La5  1  0.798  0.202  0.000  1.0
  Sn  Sn6  1  0.031  0.031  0.250  1.0
  Sn  Sn7  1  0.969  0.969  0.750  1.0
  Sn  Sn8  1  0.321  0.321  0.050  1.0
  Sn  Sn9  1  0.679  0.679  0.950  1.0
  Sn  Sn10  1  0.321  0.321  0.450  1.0
  Sn  Sn11  1  0.679  0.679  0.550  1.0
  Sn  Sn12  1  0.491  0.075  0.250  1.0
  Sn  Sn13  1  0.925  0.509  0.750  1.0
  Sn  Sn14  1  0.509  0.925  0.750  1.0
  Sn  Sn15  1  0.075  0.491  0.250  1.0
[/CIF]
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The compound described by La3Sn5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one Sn(1), four equivalent Sn(2), and four equivalent Sn(3) atoms. In the second La site, La(2) is bonded in a 10-coordinate geometry to two equivalent Sn(1), four equivalent Sn(2), and four equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one La(1), four equivalent La(2), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to two equivalent La(1), four equivalent La(2), one Sn(1), one Sn(2), and two equivalent Sn(3) atoms. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), one Sn(1), and two equivalent Sn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.711
_cell_length_b   6.711
_cell_length_c   10.686
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   102.508
_symmetry_Int_Tables_number   1
_cell_volume   469.867
_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
  La  La0  1  0.639  0.639  0.250  1.0
  La  La1  1  0.361  0.361  0.750  1.0
  La  La2  1  0.202  0.798  0.500  1.0
  La  La3  1  0.202  0.798  0.000  1.0
  La  La4  1  0.798  0.202  0.500  1.0
  La  La5  1  0.798  0.202  0.000  1.0
  Sn  Sn6  1  0.031  0.031  0.250  1.0
  Sn  Sn7  1  0.969  0.969  0.750  1.0
  Sn  Sn8  1  0.321  0.321  0.050  1.0
  Sn  Sn9  1  0.679  0.679  0.950  1.0
  Sn  Sn10  1  0.321  0.321  0.450  1.0
  Sn  Sn11  1  0.679  0.679  0.550  1.0
  Sn  Sn12  1  0.491  0.075  0.250  1.0
  Sn  Sn13  1  0.925  0.509  0.750  1.0
  Sn  Sn14  1  0.509  0.925  0.750  1.0
  Sn  Sn15  1  0.075  0.491  0.250  1.0
[/CIF]
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