data_SnRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.23
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   91.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnRu2Br
_chemical_formula_sum   'Sn1 Ru2 Br1'
_cell_volume   74.79
_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
  Sn  Sn3  1  0.56  0.0  0.53  1.0
  Ru  Ru1  1  0.18  0.62  0.07  1.0
  Ru  Ru2  1  0.94  0.62  0.98  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SnRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.28
_cell_length_c   7.05
_cell_angle_alpha   91.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnRu2Br
_chemical_formula_sum   'Sn1 Ru2 Br1'
_cell_volume   74.79
_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
  Sn  Sn0  1  0.0  0.44  0.47  1.0
  Ru  Ru1  1  0.38  0.06  0.02  1.0
  Ru  Ru2  1  0.38  0.82  0.93  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sn Ru Ru Br