data_BaSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   3.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   129.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb2Br
_chemical_formula_sum   'Ba1 Sb2 Br1'
_cell_volume   139.63
_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  0.03  0.0  0.0  1.0
  Sb  Sb2  1  0.52  0.18  0.81  1.0
  Sb  Sb3  1  0.52  0.82  0.81  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaSb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   6.07
_cell_length_c   7.05
_cell_angle_alpha   115.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSb2Br
_chemical_formula_sum   'Ba1 Sb2 Br1'
_cell_volume   139.63
_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  0.03  1.0
  Sb  Sb1  1  0.81  0.18  0.7  1.0
  Sb  Sb2  1  0.81  0.82  0.34  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Sb Sb Br