data_LaYSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYSn2
_chemical_formula_sum   'La1 Y1 Sn2'
_cell_volume   115.5
_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  0.93  0.93  0.93  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.8  0.8  0.8  1.0
  Sn  Sn2  1  0.87  0.87  0.87  1.0

data_LaYSn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaYSn2
_chemical_formula_sum   'La3 Y3 Sn6'
_cell_volume   346.51
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.07  1.0
  Y  Y1  3  0.0  0.0  1.0  1.0
  Sn  Sn2  3  0.0  0.0  0.13  1.0
  Sn  Sn3  3  0.0  0.0  0.2  1.0

La Y Sn Sn
La Y Sn Sn 0 3 o o o 0 1 + + + 2 3 o o o 
LaYSn2 crystallizes in the trigonal R3m space group. La(1) is bonded in a linear geometry to one Y(1) and one Sn(2) atom. The La(1)-Y(1) bond length is 0.90 Å. The La(1)-Sn(2) bond length is 0.90 Å. Y(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Sn(1) atoms. All Y(1)-Sn(1) bond lengths are 3.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent Y(1) and one Sn(2) atom to form distorted corner-sharing SnY3Sn tetrahedra. The Sn(1)-Sn(2) bond length is 0.90 Å. In the second Sn site, Sn(2) is bonded in a distorted linear geometry to one La(1) and one Sn(1) atom.