data_YSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   123.56
_cell_angle_beta   96.94
_cell_angle_gamma   109.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSi3
_chemical_formula_sum   'Y2 Si6'
_cell_volume   148.32
_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
  Y  Y6  1  0.0  0.95  0.85  1.0
  Y  Y7  1  0.78  0.95  0.57  1.0
  Si  Si0  1  0.78  0.05  0.12  1.0
  Si  Si1  1  0.0  0.85  0.29  1.0
  Si  Si2  1  0.39  0.59  0.71  1.0
  Si  Si3  1  0.61  0.32  0.71  1.0
  Si  Si4  1  0.39  0.32  0.71  1.0
  Si  Si5  1  0.39  0.49  0.29  1.0

data_YSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.57
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   70.95
_cell_angle_beta   61.78
_cell_angle_gamma   61.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSi3
_chemical_formula_sum   'Y2 Si6'
_cell_volume   148.32
_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
  Y  Y0  1  0.15  -0.0  0.9  1.0
  Y  Y1  1  0.43  0.78  0.62  1.0
  Si  Si2  1  0.29  0.39  0.12  1.0
  Si  Si3  1  0.29  0.39  0.39  1.0
  Si  Si4  1  0.29  0.61  0.39  1.0
  Si  Si5  1  0.71  0.39  0.81  1.0
  Si  Si6  1  0.71  -0.0  0.44  1.0
  Si  Si7  1  0.88  0.78  0.08  1.0

Y Y Si Si Si Si Si Si
Y Y Si Si Si Si Si Si 0 1 - o o 0 2 - + + 0 7 o + + 1 7 o o o 1 5 o + o 1 3 + o o 2 4 o - - 2 3 + - o 3 6 o + o 4 6 o o o 4 7 o o o 5 6 o o o 
YSi3 crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 1-coordinate geometry to one Si(1), one Si(3), and one Si(6) atom. The Y(1)-Si(1) bond length is 2.13 Å. The Y(1)-Si(3) bond length is 3.51 Å. The Y(1)-Si(6) bond length is 2.60 Å. In the second Y site, Y(2) is bonded in a 3-coordinate geometry to one Si(2), one Si(4), and one Si(6) atom. The Y(2)-Si(2) bond length is 2.13 Å. The Y(2)-Si(4) bond length is 2.45 Å. The Y(2)-Si(6) bond length is 2.34 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Y(1) and one Si(3) atom. The Si(1)-Si(3) bond length is 2.43 Å. In the second Si site, Si(2) is bonded in a distorted single-bond geometry to one Y(2) atom. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to one Y(1), one Si(1), one Si(5), and one Si(6) atom. The Si(3)-Si(5) bond length is 1.59 Å. The Si(3)-Si(6) bond length is 2.18 Å. In the fourth Si site, Si(4) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one Si(5) atom. The Si(4)-Si(5) bond length is 1.28 Å. In the fifth Si site, Si(5) is bonded in a 2-coordinate geometry to one Si(3) and one Si(4) atom. In the sixth Si site, Si(6) is bonded in a 3-coordinate geometry to one Y(1), one Y(2), and one Si(3) atom.