data_Li3La
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   5.29
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   96.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3La
_chemical_formula_sum   'Li3 La1'
_cell_volume   101.43
_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
  Li  Li1  1  0.5  0.65  0.28  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.99  0.65  0.67  1.0
  La  La0  1  0.25  0.0  0.98  1.0

data_Li3La
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.29
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   96.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3La
_chemical_formula_sum   'Li3 La1'
_cell_volume   101.43
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.5  0.65  0.28  1.0
  Li  Li2  1  0.99  0.65  0.67  1.0
  La  La3  1  0.25  0.0  0.98  1.0

Li Li Li La
Li Li Li La 0 1 o + o 0 1 + + o 0 3 o + - 0 2 - o o 0 2 o o o 0 0 + o o 1 3 o o - 1 2 - - - 2 2 + o o 2 3 + + o 
Li3La crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and two equivalent La(1) atoms. Both Li(1)-Li(1) bond lengths are 3.22 Å. There is one shorter (2.89 Å) and one longer (3.12 Å) Li(1)-Li(2) bond length. There is one shorter (2.65 Å) and one longer (2.98 Å) Li(1)-Li(3) bond length. There is one shorter (2.68 Å) and one longer (3.91 Å) Li(1)-La(1) bond length. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(3), two equivalent Li(1), and one La(1) atom. The Li(2)-Li(3) bond length is 2.72 Å. The Li(2)-La(1) bond length is 0.82 Å. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and two equivalent La(1) atoms. Both Li(3)-Li(3) bond lengths are 3.22 Å. There is one shorter (2.68 Å) and one longer (3.91 Å) Li(3)-La(1) bond length. La(1) is bonded in a distorted single-bond geometry to one Li(2), two equivalent Li(1), and two equivalent Li(3) atoms.