data_SnRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   3.7
_cell_angle_alpha   107.65
_cell_angle_beta   107.65
_cell_angle_gamma   109.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnRuBr2
_chemical_formula_sum   'Sn1 Ru1 Br2'
_cell_volume   95.59
_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  0.27  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.66  0.67  0.57  1.0
  Br  Br1  1  0.66  0.33  0.57  1.0

data_SnRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   5.55
_cell_length_c   5.69
_cell_angle_alpha   118.26
_cell_angle_beta   107.65
_cell_angle_gamma   92.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnRuBr2
_chemical_formula_sum   'Sn1 Ru1 Br2'
_cell_volume   95.59
_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  0.0  0.27  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.24  0.67  0.33  1.0
  Br  Br3  1  0.9  0.33  0.99  1.0

Sn Ru Br Br