data_BaNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   24.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Br
_chemical_formula_sum   'Ba1 Nb2 Br1'
_cell_volume   107.64
_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  0.75  0.0  0.57  1.0
  Nb  Nb2  1  0.75  0.0  0.28  1.0
  Nb  Nb3  1  0.0  0.0  0.81  1.0
  Br  Br1  1  0.0  0.0  0.63  1.0

data_BaNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.65
_cell_length_c   8.61
_cell_angle_alpha   102.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Br
_chemical_formula_sum   'Ba1 Nb2 Br1'
_cell_volume   107.64
_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  0.25  0.57  0.57  1.0
  Nb  Nb1  1  0.0  0.81  0.81  1.0
  Nb  Nb2  1  0.25  0.28  0.28  1.0
  Br  Br3  1  0.0  0.63  0.63  1.0

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