data_Ba2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   137.78
_cell_angle_beta   137.78
_cell_angle_gamma   61.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SeCl
_chemical_formula_sum   'Ba2 Se1 Cl1'
_cell_volume   124.71
_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  0.0  0.0  0.62  1.0
  Ba  Ba1  1  0.0  0.35  0.81  1.0
  Se  Se3  1  0.35  0.0  0.81  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ba2SeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.54
_cell_angle_alpha   111.11
_cell_angle_beta   111.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SeCl
_chemical_formula_sum   'Ba2 Se1 Cl1'
_cell_volume   124.71
_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  0.46  0.81  0.46  1.0
  Ba  Ba1  1  0.62  0.62  0.62  1.0
  Se  Se2  1  0.81  0.46  0.46  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Ba Se Cl
Ba2SeCl crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one Ba(2), one Se(1), and one Cl(1) atom. The Ba(1)-Ba(2) bond length is 1.63 Å. The Ba(1)-Se(1) bond length is 1.63 Å. The Ba(1)-Cl(1) bond length is 2.45 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Se(1), and one Cl(1) atom. There is one shorter (2.36 Å) and two longer (3.47 Å) Ba(2)-Se(1) bond lengths. The Ba(2)-Cl(1) bond length is 3.41 Å. Se(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Ba(2) atoms. Cl(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Ba(2) atom.