data_Ba2NbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.5
_cell_length_b   10.5
_cell_length_c   10.5
_cell_angle_alpha   22.19
_cell_angle_beta   22.19
_cell_angle_gamma   22.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbSe
_chemical_formula_sum   'Ba2 Nb1 Se1'
_cell_volume   144.79
_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  0.97  1.0
  Ba  Ba1  1  0.0  0.0  0.01  1.0
  Nb  Nb2  1  0.0  0.0  0.5  1.0
  Se  Se3  1  0.0  0.0  0.59  1.0

data_Ba2NbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.0
_cell_length_b   4.04
_cell_length_c   10.5
_cell_angle_alpha   90.0
_cell_angle_beta   102.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2NbSe
_chemical_formula_sum   'Ba4 Nb2 Se2'
_cell_volume   289.57
_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  0.03  1.0
  Ba  Ba1  2  0.0  0.0  0.99  1.0
  Nb  Nb2  2  0.0  0.0  0.5  1.0
  Se  Se3  2  0.0  0.0  0.41  1.0

Ba Ba Nb Se