data_InRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InRuBr
_chemical_formula_sum   'In1 Ru1 Br1'
_cell_volume   58.9
_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  0.61  0.66  1.0
  Ru  Ru2  1  0.26  0.31  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_InRuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InRuBr
_chemical_formula_sum   'In1 Ru1 Br1'
_cell_volume   58.9
_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  0.66  0.0  0.61  1.0
  Ru  Ru1  1  0.0  0.26  0.31  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

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