data_LiSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   12.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSeBr2
_chemical_formula_sum   'Li1 Se1 Br2'
_cell_volume   107.73
_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
  Li  Li2  1  0.0  0.0  0.06  1.0
  Se  Se3  1  0.48  0.48  0.03  1.0
  Br  Br0  1  0.0  0.0  0.07  1.0
  Br  Br1  1  0.48  0.48  0.26  1.0

data_LiSeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   12.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSeBr2
_chemical_formula_sum   'Li2 Se2 Br4'
_cell_volume   215.45
_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
  Li  Li0  2  0.0  0.0  0.06  1.0
  Se  Se1  2  0.48  0.0  0.03  1.0
  Br  Br2  2  0.0  0.0  0.07  1.0
  Br  Br3  2  0.48  0.0  0.26  1.0

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