data_Ba2InSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2InSe
_chemical_formula_sum   'Ba2 In1 Se1'
_cell_volume   168.71
_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  0.42  0.42  0.31  1.0
  Ba  Ba1  1  0.0  0.0  0.48  1.0
  In  In2  1  0.42  0.42  0.81  1.0
  Se  Se3  1  0.0  0.0  0.41  1.0

data_Ba2InSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2InSe
_chemical_formula_sum   'Ba4 In2 Se2'
_cell_volume   337.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.48  1.0
  Ba  Ba1  2  0.42  0.0  0.31  1.0
  In  In2  2  0.42  0.0  0.81  1.0
  Se  Se3  2  0.0  0.0  0.41  1.0

Ba Ba In Se
Ba2InSe crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent In(1) and three equivalent Se(1) atoms. There is one shorter (3.56 Å) and one longer (3.64 Å) Ba(1)-In(1) bond length. There is one shorter (2.95 Å) and two longer (3.53 Å) Ba(1)-Se(1) bond lengths. In the second Ba site, Ba(2) is bonded in a single-bond geometry to three equivalent In(1) and one Se(1) atom. There is one shorter (3.74 Å) and two longer (4.21 Å) Ba(2)-In(1) bond lengths. The Ba(2)-Se(1) bond length is 0.50 Å. In(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Ba(2) atoms. Se(1) is bonded in a single-bond geometry to one Ba(2) and three equivalent Ba(1) atoms.