data_[Rb1Nb1I1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4719]
_cell_length_b [7.6232]
_cell_length_c [7.7644]
_cell_angle_alpha [107.8678]
_cell_angle_beta [108.9675]
_cell_angle_gamma [96.3367]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbNbIBr6]
_chemical_formula_sum '[Rb1 Nb1 I1 Br6]'
_cell_volume [387.0772]
_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
[
  Rb  Rb0  1  0.5879  0.2739  0.7486  1.0
  Nb  Nb1  1  0.4877  0.6734  0.3119  1.0
  I  I2  1  0.9937  0.0676  0.9677  1.0
  Br  Br3  1  0.2411  0.8490  0.3940  1.0
  Br  Br4  1  0.2920  0.3740  0.3250  1.0
  Br  Br5  1  0.2932  0.5659  0.9515  1.0
  Br  Br6  1  0.6605  0.7341  0.6867  1.0
  Br  Br7  1  0.7040  0.9739  0.3568  1.0
  Br  Br8  1  0.7399  0.4881  0.2579  1.0
]