data_LiCaScIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaScIn
_chemical_formula_sum   'Li1 Ca1 Sc1 In1'
_cell_volume   97.54
_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  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.48  0.48  0.48  1.0
  Sc  Sc3  1  0.65  0.65  0.65  1.0
  In  In1  1  0.83  0.83  0.83  1.0

data_LiCaScIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCaScIn
_chemical_formula_sum   'Li3 Ca3 Sc3 In3'
_cell_volume   292.61
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.52  1.0
  Sc  Sc2  3  0.0  0.0  0.35  1.0
  In  In3  3  0.0  0.0  0.17  1.0

Li Ca Sc In
LiCaScIn crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to three equivalent Sc(1) and one In(1) atom. All Li(1)-Sc(1) bond lengths are 2.99 Å. The Li(1)-In(1) bond length is 2.19 Å. Ca(1) is bonded to one Sc(1) and three equivalent In(1) atoms to form distorted CaScIn3 trigonal pyramids that share  a cornercorner with one In(1)LiCa3Sc trigonal bipyramid and corners with six equivalent Ca(1)ScIn3 trigonal pyramids. The Ca(1)-Sc(1) bond length is 2.19 Å. All Ca(1)-In(1) bond lengths are 2.99 Å. Sc(1) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Ca(1), and one In(1) atom. The Sc(1)-In(1) bond length is 2.19 Å. In(1) is bonded to one Li(1), three equivalent Ca(1), and one Sc(1) atom to form distorted InLiCa3Sc trigonal bipyramids that share corners with six equivalent In(1)LiCa3Sc trigonal bipyramids and  a cornercorner with one Ca(1)ScIn3 trigonal pyramid.