data_BaIn2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2Os
_chemical_formula_sum   'Ba1 In2 Os1'
_cell_volume   100.17
_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  0.69  0.69  0.69  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.84  0.84  0.84  1.0
  Os  Os3  1  0.53  0.53  0.53  1.0

data_BaIn2Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaIn2Os
_chemical_formula_sum   'Ba3 In6 Os3'
_cell_volume   300.51
_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  0.31  1.0
  In  In1  3  0.0  0.0  -0.0  1.0
  In  In2  3  0.0  0.0  0.16  1.0
  Os  Os3  3  0.0  0.0  0.47  1.0

Ba In In Os
Ba In In Os 0 3 o o o 0 2 o o o 1 2 - - - 
BaOsIn2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Os(1), one In(2), and three equivalent In(1) atoms. The Ba(1)-Os(1) bond length is 2.00 Å. The Ba(1)-In(2) bond length is 2.00 Å. All Ba(1)-In(1) bond lengths are 3.02 Å. Os(1) is bonded in a single-bond geometry to one Ba(1) atom. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent Ba(1) and one In(2) atom to form corner-sharing InBa3In trigonal pyramids. The In(1)-In(2) bond length is 2.00 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one Ba(1) and one In(1) atom.