data_image0
_chemical_formula_structural       PbI2BrNH3CH3
_chemical_formula_sum              "Pb1 I2 Br1 N1 H6 C1"
_cell_length_a       6.348850124571656
_cell_length_b       6.3488501245716575
_cell_length_c       5.918340616820359
_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  0.9798551487079488  0.9798551487079488  0.9738239759135414  1.0000
  I   I1        1.0  0.48669688632937874  0.9904945805619644  0.9684192738931966  1.0000
  I   I2        1.0  0.990494580561964  0.48669688632937325  0.9684192738931965  1.0000
  Br  Br1       1.0  0.00935304106807715  0.009353041068076915  0.47836170559056573  1.0000
  N   N1        1.0  0.3798494562413191  0.3798494562413174  0.37897329890553005  1.0000
  H   H1        1.0  0.27829802461632364  0.4635785625517986  0.27216748036456884  1.0000
  H   H2        1.0  0.2824296644009731  0.2824296644009712  0.47596216615287995  1.0000
  H   H3        1.0  0.46357856255180796  0.2782980246163224  0.27216748036456884  1.0000
  C   C1        1.0  0.5176897562612905  0.517689756261285  0.5155963897314896  1.0000
  H   H4        1.0  0.6200668184064333  0.4197291909642397  0.6223943972309371  1.0000
  H   H5        1.0  0.4197291909642445  0.6200668184064213  0.6223943972309371  1.0000
  H   H6        1.0  0.6144641386933238  0.6144641386933173  0.4018199539675074  1.0000