data_RbSeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbSeBr3
_chemical_formula_sum   'Rb1 Se1 Br3'
_cell_volume   168.32
_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
  Rb  Rb0  1  0.76  0.76  0.5  1.0
  Se  Se1  1  0.0  0.0  0.68  1.0
  Br  Br2  1  0.76  0.0  0.68  1.0
  Br  Br3  1  0.0  0.0  0.44  1.0
  Br  Br4  1  0.0  0.76  0.68  1.0

data_RbSeBr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.81
_cell_length_b   7.81
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   RbSeBr3
_chemical_formula_sum   'Rb2 Se2 Br6'
_cell_volume   336.63
_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
  Rb  Rb0  2  0.26  0.5  0.5  1.0
  Se  Se1  2  0.0  0.0  0.68  1.0
  Br  Br2  4  0.38  0.38  0.68  1.0
  Br  Br3  2  0.0  0.0  0.44  1.0

Rb Se Br Br Br
Rb Se Br Br Br 0 3 + + o 0 4 + o o 0 2 o + o 1 2 - o o 1 4 o - o 1 3 o o o 