data_Na4SrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4SrIn
_chemical_formula_sum   'Na4 Sr1 In1'
_cell_volume   196.25
_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
  Na  Na1  1  0.47  0.47  0.76  1.0
  Na  Na2  1  0.47  0.76  0.47  1.0
  Na  Na3  1  0.76  0.47  0.47  1.0
  Na  Na4  1  0.76  0.76  0.76  1.0
  Sr  Sr5  1  0.0  0.0  0.0  1.0
  In  In0  1  0.31  0.31  0.31  1.0

data_Na4SrIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   15.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4SrIn
_chemical_formula_sum   'Na12 Sr3 In3'
_cell_volume   588.75
_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
  Na  Na0  9  0.1  0.19  0.44  1.0
  Na  Na1  3  0.0  0.0  0.24  1.0
  Sr  Sr2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.69  1.0

Na Na Na Na Sr In
Na Na Na Na Sr In 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 0 4 + o + 0 4 o + + 0 5 o o + 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 1 4 + + o 1 4 o + + 1 5 o + o 2 3 o o o 2 3 o o - 2 3 o - o 2 4 + + o 2 4 + o + 2 5 + o o 3 4 + o + 3 4 o + + 3 4 + + o 3 4 + + + 3 5 o o + 3 5 o + o 3 5 + o o 4 5 - o o 4 5 o - o 4 5 o o - 
Na4SrIn crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), three equivalent Na(2), two equivalent Sr(1), and one In(1) atom. Both Na(1)-Na(1) bond lengths are 1.90 Å. There is one shorter (3.28 Å) and two longer (4.03 Å) Na(1)-Na(2) bond lengths. Both Na(1)-Sr(1) bond lengths are 3.74 Å. The Na(1)-In(1) bond length is 2.93 Å. In the second Na site, Na(2) is bonded in a 13-coordinate geometry to nine equivalent Na(1) and four equivalent Sr(1) atoms. There is one shorter (3.87 Å) and three longer (4.04 Å) Na(2)-Sr(1) bond lengths. Sr(1) is bonded in a 13-coordinate geometry to four equivalent Na(2), six equivalent Na(1), and three equivalent In(1) atoms. All Sr(1)-In(1) bond lengths are 3.79 Å. In(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Na(1) and three equivalent Sr(1) atoms.