The material described by La3Ni3Si7 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 16-coordinate geometry to four equivalent Ni(3), two equivalent Si(1), two equivalent Si(2), two equivalent Si(5), two equivalent Si(6), and four equivalent Si(7) atoms. In the second La site, La(2) is bonded in a 14-coordinate geometry to four equivalent Ni(2), two equivalent Si(1), two equivalent Si(3), two equivalent Si(6), and four equivalent Si(4) atoms. In the third La site, La(3) is bonded in a 14-coordinate geometry to four equivalent Ni(1), two equivalent Si(2), two equivalent Si(4), two equivalent Si(5), and four equivalent Si(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to four equivalent La(3), one Si(3), two equivalent Si(2), and two equivalent Si(5) atoms. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to four equivalent La(2), one Si(4), two equivalent Si(1), and two equivalent Si(6) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to four equivalent La(1), one Si(7), two equivalent Si(2), and two equivalent Si(5) atoms. There are seven inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(2), and two equivalent Si(7) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(3), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent La(2), four equivalent La(3), one Ni(1), and two equivalent Si(4) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent La(3), four equivalent La(2), one Ni(2), and two equivalent Si(3) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(3), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(2), and two equivalent Si(7) atoms. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to four equivalent La(1), one Ni(3), two equivalent Si(1), and two equivalent Si(6) atoms. is represented by the CIF file [CIF]
data_La3Si7Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.244
_cell_length_b   13.244
_cell_length_c   4.216
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   162.059
_symmetry_Int_Tables_number   1
_cell_volume   227.782
_cell_formula_units_Z   1
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  0.001  0.999  0.000  1.0
  La  La1  1  0.686  0.314  0.500  1.0
  La  La2  1  0.319  0.681  0.500  1.0
  Si  Si3  1  0.594  0.406  0.000  1.0
  Si  Si4  1  0.409  0.591  0.000  1.0
  Si  Si5  1  0.777  0.223  0.000  1.0
  Si  Si6  1  0.225  0.775  0.000  1.0
  Si  Si7  1  0.909  0.091  0.500  1.0
  Si  Si8  1  0.094  0.906  0.500  1.0
  Si  Si9  1  0.538  0.462  0.500  1.0
  Ni  Ni10  1  0.867  0.133  0.000  1.0
  Ni  Ni11  1  0.132  0.868  0.000  1.0
  Ni  Ni12  1  0.451  0.549  0.500  1.0
[/CIF]
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The material described by La3Ni3Si7 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 16-coordinate geometry to four equivalent Ni(3), two equivalent Si(1), two equivalent Si(2), two equivalent Si(5), two equivalent Si(6), and four equivalent Si(7) atoms. In the second La site, La(2) is bonded in a 14-coordinate geometry to four equivalent Ni(2), two equivalent Si(1), two equivalent Si(3), two equivalent Si(6), and four equivalent Si(4) atoms. In the third La site, La(3) is bonded in a 14-coordinate geometry to four equivalent Ni(1), two equivalent Si(2), two equivalent Si(4), two equivalent Si(5), and four equivalent Si(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to four equivalent La(3), one Si(3), two equivalent Si(2), and two equivalent Si(5) atoms. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to four equivalent La(2), one Si(4), two equivalent Si(1), and two equivalent Si(6) atoms. In the third Ni site, Ni(3) is bonded in a 9-coordinate geometry to four equivalent La(1), one Si(7), two equivalent Si(2), and two equivalent Si(5) atoms. There are seven inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(2), and two equivalent Si(7) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(3), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent La(2), four equivalent La(3), one Ni(1), and two equivalent Si(4) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to two equivalent La(3), four equivalent La(2), one Ni(2), and two equivalent Si(3) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(3), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent La(2), two equivalent Ni(2), and two equivalent Si(7) atoms. In the seventh Si site, Si(7) is bonded in a 9-coordinate geometry to four equivalent La(1), one Ni(3), two equivalent Si(1), and two equivalent Si(6) atoms. is represented by the CIF file [CIF]
data_La3Si7Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.244
_cell_length_b   13.244
_cell_length_c   4.216
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   162.059
_symmetry_Int_Tables_number   1
_cell_volume   227.782
_cell_formula_units_Z   1
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  0.001  0.999  0.000  1.0
  La  La1  1  0.686  0.314  0.500  1.0
  La  La2  1  0.319  0.681  0.500  1.0
  Si  Si3  1  0.594  0.406  0.000  1.0
  Si  Si4  1  0.409  0.591  0.000  1.0
  Si  Si5  1  0.777  0.223  0.000  1.0
  Si  Si6  1  0.225  0.775  0.000  1.0
  Si  Si7  1  0.909  0.091  0.500  1.0
  Si  Si8  1  0.094  0.906  0.500  1.0
  Si  Si9  1  0.538  0.462  0.500  1.0
  Ni  Ni10  1  0.867  0.133  0.000  1.0
  Ni  Ni11  1  0.132  0.868  0.000  1.0
  Ni  Ni12  1  0.451  0.549  0.500  1.0
[/CIF]
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