data_Ba2SbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   122.26
_cell_angle_beta   122.26
_cell_angle_gamma   86.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SbSe
_chemical_formula_sum   'Ba2 Sb1 Se1'
_cell_volume   144.03
_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  0.88  0.0  0.18  1.0
  Ba  Ba1  1  0.0  0.88  0.18  1.0
  Sb  Sb2  1  0.0  0.0  0.35  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ba2SbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   133.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SbSe
_chemical_formula_sum   'Ba4 Sb2 Se2'
_cell_volume   288.06
_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  4  0.26  0.44  0.7  1.0
  Sb  Sb1  2  0.15  0.5  0.65  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Ba Ba Sb Se