data_[Cs2Nb1Br1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0246]
_cell_length_b [7.4083]
_cell_length_c [9.2549]
_cell_angle_alpha [75.8864]
_cell_angle_beta [73.9634]
_cell_angle_gamma [79.6924]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2NbBrCl6]
_chemical_formula_sum '[Cs2 Nb1 Br1 Cl6]'
_cell_volume [382.2379]
_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
[
  Cs  Cs0  2  0.1137  0.3896  0.2903  1
  Nb  Nb1  1  0.0000  0.0000  0.0000  1
  Br  Br2  1  0.5000  0.5000  0.5000  1
  Cl  Cl3  2  0.0872  0.9134  0.2478  1
  Cl  Cl4  2  0.2734  0.7446  0.9167  1
  Cl  Cl5  2  0.2900  0.2037  0.9091  1
]