data_[In1Ru1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.2619]
_cell_length_b [3.3812]
_cell_length_c [7.7193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [InRuBr2]
_chemical_formula_sum '[In1 Ru1 Br2]'
_cell_volume [108.1774]
_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  0.4967  0.0000  0.4031  1
  Ru  Ru1  1  0.9685  0.5000  0.3392  1
  Br  Br2  1  0.1709  0.5000  0.6735  1
  Br  Br3  1  0.8639  0.0000  0.0843  1
]