data_image0
_chemical_formula_structural       PbI2BrCs
_chemical_formula_sum              "Pb1 I2 Br1 Cs1"
_cell_length_a       6.309299124499603
_cell_length_b       6.3092991244996055
_cell_length_c       5.866158694188406
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  '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
  Pb  Pb1       1.0  0.028560136421291748  0.028560136421291956  0.9926499668518279  1.0000
  I   I1        1.0  0.5225060559839464  0.005306741770564427  0.999326296543767  1.0000
  I   I2        1.0  0.0053067417705645326  0.5225060559839527  0.999326296543767  1.0000
  Br  Br1       1.0  0.9931565793579367  0.9931565793579367  0.49458253913622435  1.0000
  Cs  Cs1       1.0  0.5678826479973544  0.5678826479973627  0.4845824663796375  1.0000