data_CaScTaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScTaIn
_chemical_formula_sum   'Ca1 Sc1 Ta1 In1'
_cell_volume   91.24
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.79  0.79  0.79  1.0
  Ta  Ta3  1  0.36  0.36  0.36  1.0
  In  In1  1  0.57  0.57  0.57  1.0

data_CaScTaIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaScTaIn
_chemical_formula_sum   'Ca3 Sc3 Ta3 In3'
_cell_volume   273.72
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.21  1.0
  Ta  Ta2  3  0.0  0.0  0.64  1.0
  In  In3  3  0.0  0.0  0.43  1.0

Ca Sc Ta In
Ca Sc Ta In 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
CaScTaIn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent Ta(1), and three equivalent In(1) atoms. There is one shorter (2.64 Å) and three longer (3.27 Å) Ca(1)-Sc(1) bond lengths. All Ca(1)-Ta(1) bond lengths are 2.94 Å. All Ca(1)-In(1) bond lengths are 3.14 Å. Sc(1) is bonded in a distorted linear geometry to four equivalent Ca(1), three equivalent Ta(1), and four equivalent In(1) atoms. All Sc(1)-Ta(1) bond lengths are 3.14 Å. There is one shorter (2.64 Å) and three longer (3.27 Å) Sc(1)-In(1) bond lengths. Ta(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Sc(1), and four equivalent In(1) atoms. There is one shorter (2.64 Å) and three longer (3.27 Å) Ta(1)-In(1) bond lengths. In(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), four equivalent Sc(1), and four equivalent Ta(1) atoms.