data_NaRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   3.55
_cell_angle_alpha   106.83
_cell_angle_beta   106.83
_cell_angle_gamma   88.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRuBr2
_chemical_formula_sum   'Na1 Ru1 Br2'
_cell_volume   87.64
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.71  0.0  0.0  1.0
  Br  Br0  1  0.14  0.18  0.62  1.0
  Br  Br1  1  0.14  0.82  0.62  1.0

data_NaRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   88.84
_cell_angle_beta   73.17
_cell_angle_gamma   73.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRuBr2
_chemical_formula_sum   'Na1 Ru1 Br2'
_cell_volume   87.64
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.29  0.0  1.0
  Br  Br2  1  0.62  0.86  0.18  1.0
  Br  Br3  1  0.62  0.86  0.82  1.0

Na Ru Br Br
Na Ru Br Br 0 1 - o o 0 3 o - - 0 2 o o o 0 2 o o - 2 3 o - o 