data_[Cs1Cu1I1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  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 [6.1741]
_cell_length_b [7.2100]
_cell_length_c [9.3543]
_cell_angle_alpha [88.6935]
_cell_angle_beta [81.3052]
_cell_angle_gamma [68.6519]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsCuIBr6]
_chemical_formula_sum '[Cs1 Cu1 I1 Br6]'
_cell_volume [383.1490]
_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  0.0686  0.9729  0.0469  1.0
  Cu  Cu1  1  0.5814  0.6378  0.3258  1.0
  I  I2  1  0.4399  0.3672  0.6676  1.0
  Br  Br3  1  0.0520  0.4640  0.8635  1.0
  Br  Br4  1  0.2664  0.7318  0.5402  1.0
  Br  Br5  1  0.5192  0.9710  0.2681  1.0
  Br  Br6  1  0.6142  0.5063  0.0859  1.0
  Br  Br7  1  0.6336  0.0105  0.7741  1.0
  Br  Br8  1  0.8247  0.3384  0.4278  1.0
]