data_[Cs1Ni1I1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3625]
_cell_length_b [7.3932]
_cell_length_c [7.8481]
_cell_angle_alpha [115.8207]
_cell_angle_beta [105.3465]
_cell_angle_gamma [92.1669]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsNiIBr6]
_chemical_formula_sum '[Cs1 Ni1 I1 Br6]'
_cell_volume [365.0194]
_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  1  0.0893  0.8711  0.9835  1.0
  Ni  Ni1  1  0.6807  0.8815  0.3455  1.0
  I  I2  1  0.3900  0.2857  0.7833  1.0
  Br  Br3  1  0.0238  0.0488  0.5168  1.0
  Br  Br4  1  0.2204  0.4182  0.0668  1.0
  Br  Br5  1  0.5471  0.1873  0.4734  1.0
  Br  Br6  1  0.6278  0.9402  0.0648  1.0
  Br  Br7  1  0.6478  0.7956  0.5895  1.0
  Br  Br8  1  0.7729  0.5717  0.1765  1.0
]