data_Ba2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   89.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SeBr
_chemical_formula_sum   'Ba2 Se1 Br1'
_cell_volume   146.49
_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  0.32  0.0  0.87  1.0
  Ba  Ba1  1  0.0  0.0  0.13  1.0
  Se  Se3  1  0.0  0.0  0.81  1.0
  Br  Br2  1  0.32  0.0  0.2  1.0

data_Ba2SeBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2SeBr
_chemical_formula_sum   'Ba2 Se1 Br1'
_cell_volume   146.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.13  0.0  0.0  1.0
  Ba  Ba1  1  0.87  0.0  0.32  1.0
  Se  Se2  1  0.81  0.0  0.0  1.0
  Br  Br3  1  0.2  0.0  0.32  1.0

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