data_image0
_chemical_formula_structural       PbI3Cs
_chemical_formula_sum              "Pb1 I3 Cs1"
_cell_length_a       6.275093711872805
_cell_length_b       6.275093711872808
_cell_length_c       6.275093711872808
_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  0.014843582061203515  0.014843582061203557  0.014843582061203538  1.0000
  I   I1        1.0  0.5130847606366611  0.00136698045182311  0.0013669804518230766  1.0000
  I   I2        1.0  0.0013669804518231011  0.5130847606366642  0.001366980451823076  1.0000
  I   I3        1.0  0.0013669804518230803  0.0013669804518231113  0.5130847606366634  1.0000
  Cs  Cs1       1.0  0.5308293740018193  0.5308293740018212  0.5308293740018204  1.0000