data_NaRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   149.45
_cell_angle_beta   127.82
_cell_angle_gamma   61.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRu2Br
_chemical_formula_sum   'Na1 Ru2 Br1'
_cell_volume   71.07
_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  Na1  1  0.0  0.0  0.18  1.0
  Ru  Ru2  1  0.48  0.0  0.34  1.0
  Ru  Ru3  1  0.0  0.0  0.41  1.0
  Br  Br0  1  0.48  0.0  0.56  1.0

data_NaRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.95
_cell_length_c   5.63
_cell_angle_alpha   116.09
_cell_angle_beta   105.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRu2Br
_chemical_formula_sum   'Na1 Ru2 Br1'
_cell_volume   71.07
_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  0.18  0.18  1.0
  Ru  Ru1  1  0.0  0.34  0.86  1.0
  Ru  Ru2  1  0.0  0.41  0.41  1.0
  Br  Br3  1  0.0  0.56  0.08  1.0

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