data_Ba2SbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   35.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SbSe
_chemical_formula_sum   'Ba2 Sb1 Se1'
_cell_volume   152.67
_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  0.02  1.0
  Ba  Ba1  1  0.77  0.0  0.95  1.0
  Sb  Sb2  1  0.77  0.0  0.46  1.0
  Se  Se3  1  0.0  0.0  0.32  1.0

data_Ba2SbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   5.53
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SbSe
_chemical_formula_sum   'Ba2 Sb1 Se1'
_cell_volume   152.67
_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  0.05  0.77  0.05  1.0
  Ba  Ba1  1  0.98  0.0  0.98  1.0
  Sb  Sb2  1  0.54  0.77  0.54  1.0
  Se  Se3  1  0.68  0.0  0.68  1.0

Ba Ba Sb Se
Ba Ba Sb Se 0 1 - o - 2 3 + o o 