data_InRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InRuBr2
_chemical_formula_sum   'In1 Ru1 Br2'
_cell_volume   104.3
_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  In2  1  0.74  0.0  0.48  1.0
  Ru  Ru3  1  0.0  0.0  0.41  1.0
  Br  Br0  1  0.74  0.0  0.67  1.0
  Br  Br1  1  0.0  0.0  0.59  1.0

data_InRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.62
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InRuBr2
_chemical_formula_sum   'In1 Ru1 Br2'
_cell_volume   104.3
_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  In0  1  0.0  0.74  0.48  1.0
  Ru  Ru1  1  0.0  0.0  0.41  1.0
  Br  Br2  1  0.0  0.0  0.59  1.0
  Br  Br3  1  0.0  0.74  0.67  1.0

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