data_InRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InRu2Br
_chemical_formula_sum   'In1 Ru2 Br1'
_cell_volume   71.47
_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
  In  In1  1  0.0  0.0  0.39  1.0
  Ru  Ru2  1  0.52  0.0  0.63  1.0
  Ru  Ru3  1  0.52  0.0  0.15  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_InRu2Br
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.09
_cell_length_b   5.28
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   InRu2Br
_chemical_formula_sum   'In2 Ru4 Br2'
_cell_volume   142.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  'x+1/2, -y+1/2, 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
  In  In0  2  0.0  0.0  0.61  1.0
  Ru  Ru1  2  0.0  0.5  0.37  1.0
  Ru  Ru2  2  0.0  0.5  0.85  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

In Ru Ru Br
In Ru Ru Br 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o o o 0 1 - - o 0 1 o + o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 o o o 2 3 + o o 