data_CaCr4In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr4In
_chemical_formula_sum   'Ca1 Cr4 In1'
_cell_volume   93.91
_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
  Cr  Cr1  1  0.52  0.52  0.7  1.0
  Cr  Cr2  1  0.52  0.7  0.52  1.0
  Cr  Cr3  1  0.7  0.52  0.52  1.0
  Cr  Cr4  1  0.7  0.7  0.7  1.0
  In  In5  1  0.41  0.41  0.41  1.0

data_CaCr4In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCr4In
_chemical_formula_sum   'Ca3 Cr12 In3'
_cell_volume   281.73
_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
  Cr  Cr1  9  0.06  0.12  0.42  1.0
  Cr  Cr2  3  0.0  0.0  0.3  1.0
  In  In3  3  0.0  0.0  0.59  1.0

Ca Cr Cr Cr Cr In
Ca Cr Cr Cr Cr In 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 1 - o - 0 1 o - - 0 5 - o o 0 5 o - o 0 5 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
CaCr4In crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 13-coordinate geometry to four equivalent Cr(2), six equivalent Cr(1), and three equivalent In(1) atoms. There are three shorter (2.98 Å) and one longer (3.75 Å) Ca(1)-Cr(2) bond length. All Ca(1)-Cr(1) bond lengths are 2.94 Å. All Ca(1)-In(1) bond lengths are 3.10 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Cr(2), two equivalent Cr(1), and two equivalent In(1) atoms. The Cr(1)-Cr(2) bond length is 1.64 Å. Both Cr(1)-Cr(1) bond lengths are 0.94 Å. There is one shorter (2.14 Å) and one longer (3.19 Å) Cr(1)-In(1) bond length. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Cr(1), and three equivalent In(1) atoms. All Cr(2)-In(1) bond lengths are 3.00 Å. In(1) is bonded in a 12-coordinate geometry to three equivalent Ca(1), three equivalent Cr(2), and six equivalent Cr(1) atoms.