data_BaNb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.81
_cell_angle_alpha   100.09
_cell_angle_beta   100.09
_cell_angle_gamma   37.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Se
_chemical_formula_sum   'Ba1 Nb2 Se1'
_cell_volume   98.1
_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  0.49  0.0  0.86  1.0
  Nb  Nb1  1  0.89  0.0  0.85  1.0
  Nb  Nb2  1  0.1  0.0  0.86  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaNb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.31
_cell_length_c   5.81
_cell_angle_alpha   100.09
_cell_angle_beta   90.0
_cell_angle_gamma   108.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Se
_chemical_formula_sum   'Ba1 Nb2 Se1'
_cell_volume   98.1
_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  0.51  0.14  1.0
  Nb  Nb1  1  0.0  0.11  0.15  1.0
  Nb  Nb2  1  0.0  0.9  0.14  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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