data_LaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIn
_chemical_formula_sum   'La2 In2'
_cell_volume   141.24
_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
  La  La2  1  0.65  0.53  0.37  1.0
  La  La3  1  0.0  0.05  0.46  1.0
  In  In0  1  0.0  0.0  0.91  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_LaIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIn
_chemical_formula_sum   'La2 In2'
_cell_volume   141.24
_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
  La  La0  1  0.0  0.05  0.46  1.0
  La  La1  1  0.65  0.53  0.37  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.91  1.0

La La In In
La La In In 0 1 o o o 0 1 + + o 0 3 + + o 1 3 o o o 1 2 o o o 2 3 o o + 
LaIn crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to three equivalent La(2), one In(1), and two equivalent In(2) atoms. There are a spread of La(1)-La(2) bond distances ranging from 2.51-3.84 Å. The La(1)-In(1) bond length is 3.89 Å. There is one shorter (3.12 Å) and one longer (3.82 Å) La(1)-In(2) bond length. In the second La site, La(2) is bonded in a 2-coordinate geometry to three equivalent La(1), one In(1), and one In(2) atom. The La(2)-In(1) bond length is 2.68 Å. The La(2)-In(2) bond length is 2.68 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a linear geometry to one La(1), one La(2), and one In(2) atom. The In(1)-In(2) bond length is 0.50 Å. In the second In site, In(2) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one In(1) atom.