data_[Cs1Y1Cu1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Y  1.2200  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8933]
_cell_length_b [7.0483]
_cell_length_c [8.0408]
_cell_angle_alpha [92.6259]
_cell_angle_beta [95.9044]
_cell_angle_gamma [112.8194]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsYCuBr6]
_chemical_formula_sum '[Cs1 Y1 Cu1 Br6]'
_cell_volume [356.6183]
_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  0.9428  0.0290  0.0036  1.0
  Y  Y1  1  0.3316  0.6849  0.5145  1.0
  Cu  Cu2  1  0.7033  0.3681  0.4663  1.0
  Br  Br3  1  0.0100  0.3492  0.6426  1.0
  Br  Br4  1  0.3738  0.9565  0.7786  1.0
  Br  Br5  1  0.4145  0.4074  0.2836  1.0
  Br  Br6  1  0.5972  0.0055  0.3369  1.0
  Br  Br7  1  0.6402  0.5751  0.6984  1.0
  Br  Br8  1  0.9864  0.6245  0.2757  1.0
]