data_BaIn4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn4Se
_chemical_formula_sum   'Ba1 In4 Se1'
_cell_volume   183.13
_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  0.25  0.25  0.25  1.0
  In  In1  1  0.38  0.38  0.64  1.0
  In  In2  1  0.38  0.64  0.38  1.0
  In  In3  1  0.64  0.38  0.38  1.0
  In  In4  1  0.64  0.64  0.64  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_BaIn4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   15.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaIn4Se
_chemical_formula_sum   'Ba3 In12 Se3'
_cell_volume   549.39
_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  0.75  1.0
  In  In1  9  0.09  0.18  0.54  1.0
  In  In2  3  0.0  0.0  0.36  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Ba In In In In Se
BaIn4Se crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 13-coordinate geometry to three equivalent In(2), six equivalent In(1), and four equivalent Se(1) atoms. All Ba(1)-In(2) bond lengths are 3.77 Å. There are three shorter (3.33 Å) and three longer (3.42 Å) Ba(1)-In(1) bond lengths. There are three shorter (3.88 Å) and one longer (3.96 Å) Ba(1)-Se(1) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one In(2), two equivalent In(1), and one Se(1) atom. The In(1)-In(2) bond length is 2.90 Å. Both In(1)-In(1) bond lengths are 1.67 Å. The In(1)-Se(1) bond length is 3.39 Å. In the second In site, In(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent In(1) atoms. Se(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent In(1) atoms.