data_LiRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   7.59
_cell_angle_alpha   153.64
_cell_angle_beta   152.74
_cell_angle_gamma   38.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRuBr2
_chemical_formula_sum   'Li1 Ru1 Br2'
_cell_volume   88.76
_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  0.59  1.0
  Ru  Ru3  1  0.0  0.79  0.89  1.0
  Br  Br0  1  0.0  0.0  0.17  1.0
  Br  Br1  1  0.73  0.0  0.69  1.0

data_LiRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.58
_cell_length_c   7.59
_cell_angle_alpha   103.63
_cell_angle_beta   103.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRuBr2
_chemical_formula_sum   'Li1 Ru1 Br2'
_cell_volume   88.76
_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  Li0  1  0.0  0.59  0.59  1.0
  Ru  Ru1  1  0.21  0.1  0.1  1.0
  Br  Br2  1  0.0  0.17  0.17  1.0
  Br  Br3  1  0.0  0.69  0.96  1.0

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