data_Ba2NbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbSe
_chemical_formula_sum   'Ba2 Nb1 Se1'
_cell_volume   129.97
_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  0.81  0.81  0.14  1.0
  Ba  Ba1  1  0.0  0.0  0.21  1.0
  Nb  Nb2  1  0.81  0.81  0.72  1.0
  Se  Se3  1  0.0  0.0  0.72  1.0

data_Ba2NbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2NbSe
_chemical_formula_sum   'Ba4 Nb2 Se2'
_cell_volume   259.94
_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  0.21  1.0
  Ba  Ba1  2  0.31  0.5  0.14  1.0
  Nb  Nb2  2  0.31  0.5  0.72  1.0
  Se  Se3  2  0.0  0.0  0.72  1.0

Ba Ba Nb Se
Ba Ba Nb Se 0 1 + + o 2 3 + + o 