data_Sr3Li
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Li
_chemical_formula_sum   'Sr6 Li2'
_cell_volume   384.7
_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
  Sr  Sr2  1  0.82  0.0  0.64  1.0
  Sr  Sr3  1  0.45  0.0  0.64  1.0
  Sr  Sr4  1  0.64  0.82  0.0  1.0
  Sr  Sr5  1  0.64  0.45  0.0  1.0
  Sr  Sr6  1  0.0  0.64  0.45  1.0
  Sr  Sr7  1  0.0  0.64  0.82  1.0
  Li  Li0  1  0.64  0.64  0.64  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0

data_Sr3Li
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.29
_cell_length_b   10.29
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Sr3Li
_chemical_formula_sum   'Sr18 Li6'
_cell_volume   1154.11
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Sr  Sr0  9  0.09  0.73  0.36  1.0
  Sr  Sr1  9  0.15  0.48  0.48  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Li  Li3  3  0.0  0.0  0.64  1.0

Sr Sr Sr Sr Sr Sr Li Li
LiSr3 is Brookite-like structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three LiSr3 clusters. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Sr(2) atoms. All Li(1)-Sr(1) bond lengths are 2.96 Å. All Li(1)-Sr(2) bond lengths are 2.96 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent Sr(1) atoms. All Li(2)-Sr(1) bond lengths are 2.96 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Sr(1), and two equivalent Sr(2) atoms. Both Sr(1)-Sr(1) bond lengths are 3.24 Å. There is one shorter (2.64 Å) and one longer (3.24 Å) Sr(1)-Sr(2) bond length. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Sr(1) atoms.