data_[Cs1As1Pb2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5512]
_cell_length_b [7.5584]
_cell_length_c [8.5408]
_cell_angle_alpha [74.3656]
_cell_angle_beta [88.5785]
_cell_angle_gamma [87.9209]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsAs(PbBr4)2]
_chemical_formula_sum '[Cs1 As1 Pb2 Br8]'
_cell_volume [469.0682]
_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  0.0000  0.5000  0.5000  1.0
  As  As1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.4517  0.9891  0.7604  1.0
  Br  Br3  2  0.0683  0.9223  0.7150  1.0
  Br  Br4  2  0.2407  0.2636  0.9169  1.0
  Br  Br5  2  0.2625  0.7615  0.1322  1.0
  Br  Br6  2  0.4500  0.2669  0.4525  1.0
]