data_SnRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   152.32
_cell_angle_beta   141.83
_cell_angle_gamma   47.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnRuBr2
_chemical_formula_sum   'Sn1 Ru1 Br2'
_cell_volume   94.6
_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  0.0  0.26  0.21  1.0
  Ru  Ru2  1  0.0  0.0  0.42  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0
  Br  Br1  1  0.65  0.0  0.89  1.0

data_SnRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.52
_cell_length_c   6.92
_cell_angle_alpha   109.09
_cell_angle_beta   103.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnRuBr2
_chemical_formula_sum   'Sn1 Ru1 Br2'
_cell_volume   94.6
_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  0.74  0.95  0.95  1.0
  Ru  Ru1  1  0.0  0.42  0.42  1.0
  Br  Br2  1  0.0  0.12  0.12  1.0
  Br  Br3  1  0.0  0.89  0.24  1.0

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