data_BaSrYIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrYIn
_chemical_formula_sum   'Ba1 Sr1 Y1 In1'
_cell_volume   185.92
_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
  Ba  Ba0  1  0.8  0.8  0.8  1.0
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.27  0.27  0.27  1.0
  In  In1  1  0.53  0.53  0.53  1.0

data_BaSrYIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSrYIn
_chemical_formula_sum   'Ba3 Sr3 Y3 In3'
_cell_volume   557.76
_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
  Ba  Ba0  3  0.0  0.0  0.2  1.0
  Sr  Sr1  3  0.0  0.0  0.0  1.0
  Y  Y2  3  0.0  0.0  0.73  1.0
  In  In3  3  0.0  0.0  0.47  1.0

Ba Sr Y In
Ba Sr Y In 0 1 + o + 0 1 o + + 0 1 + + o 0 1 + + + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
BaSrYIn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Sr(1), three equivalent Y(1), and four equivalent In(1) atoms. There is one shorter (3.22 Å) and three longer (4.21 Å) Ba(1)-Sr(1) bond lengths. All Ba(1)-Y(1) bond lengths are 4.28 Å. There are three shorter (3.85 Å) and one longer (4.16 Å) Ba(1)-In(1) bond length. Sr(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Y(1) atoms. There are three shorter (3.85 Å) and one longer (4.16 Å) Sr(1)-Y(1) bond length. Y(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), four equivalent Sr(1), and three equivalent In(1) atoms. All Y(1)-In(1) bond lengths are 3.85 Å. In(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent Y(1) atoms.