data_LiCaTaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaTaIn
_chemical_formula_sum   'Li1 Ca1 Ta1 In1'
_cell_volume   91.6
_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  0.58  0.58  0.58  1.0
  Ta  Ta3  1  0.37  0.37  0.37  1.0
  In  In1  1  0.79  0.79  0.79  1.0

data_LiCaTaIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiCaTaIn
_chemical_formula_sum   'Li3 Ca3 Ta3 In3'
_cell_volume   274.8
_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  0.42  1.0
  Ta  Ta2  3  0.0  0.0  0.63  1.0
  In  In3  3  0.0  0.0  0.21  1.0

Li Ca Ta In
LiCaTaIn crystallizes in the trigonal R3m space group. Li(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ta(1), and four equivalent In(1) atoms. All Li(1)-Ca(1) bond lengths are 3.12 Å. All Li(1)-Ta(1) bond lengths are 2.95 Å. There is one shorter (2.62 Å) and three longer (3.29 Å) Li(1)-In(1) bond lengths. Ca(1) is bonded in a distorted linear geometry to three equivalent Li(1), four equivalent Ta(1), and one In(1) atom. There is one shorter (2.62 Å) and three longer (3.29 Å) Ca(1)-Ta(1) bond lengths. The Ca(1)-In(1) bond length is 2.62 Å. Ta(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Ca(1), and three equivalent In(1) atoms. All Ta(1)-In(1) bond lengths are 3.12 Å. In(1) is bonded in a distorted linear geometry to four equivalent Li(1), one Ca(1), and three equivalent Ta(1) atoms.