data_[Cs1In1Cu1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7815]
_cell_length_b [6.9241]
_cell_length_c [8.0318]
_cell_angle_alpha [92.2016]
_cell_angle_beta [96.6969]
_cell_angle_gamma [112.2450]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsInCuBr6]
_chemical_formula_sum '[Cs1 In1 Cu1 Br6]'
_cell_volume [345.2856]
_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  0.0626  0.9680  0.9960  1.0
  In  In1  1  0.6666  0.3187  0.4859  1.0
  Cu  Cu2  1  0.2969  0.6378  0.5307  1.0
  Br  Br3  1  0.0077  0.3616  0.7086  1.0
  Br  Br4  1  0.3551  0.4182  0.3050  1.0
  Br  Br5  1  0.4036  0.0020  0.6613  1.0
  Br  Br6  1  0.5909  0.5918  0.7134  1.0
  Br  Br7  1  0.6376  0.0485  0.2407  1.0
  Br  Br8  1  0.9788  0.6535  0.3583  1.0
]