data_LiRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.4
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRu2Br
_chemical_formula_sum   'Li1 Ru2 Br1'
_cell_volume   69.05
_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  Li1  1  0.0  0.0  0.98  1.0
  Ru  Ru2  1  0.51  0.7  0.7  1.0
  Ru  Ru3  1  0.0  0.0  0.12  1.0
  Br  Br0  1  0.51  0.7  0.97  1.0

data_LiRu2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.4
_cell_length_b   3.02
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiRu2Br
_chemical_formula_sum   'Li1 Ru2 Br1'
_cell_volume   69.05
_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
  Li  Li0  1  0.0  0.0  0.98  1.0
  Ru  Ru1  1  0.0  0.0  0.12  1.0
  Ru  Ru2  1  0.7  0.5  0.7  1.0
  Br  Br3  1  0.7  0.5  0.97  1.0

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