#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  '2(C4 H12 N), I4 Pb'
_cell_length_a                         8.295(2)
_cell_length_b                         9.231(2)
_cell_length_c                         27.629(6)
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      90.000000
_cell_volume                           2115.705756
_space_group_name_H-M_alt              'P b c a'
_space_group_IT_number                 61

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x+1/2, -y, z+1/2'
   'x+1/2, y, -z+1/2'
   '-x, y+1/2, -z+1/2'
   'x, -y+1/2, z+1/2'
   'x+1/2, -y+1/2, -z'
   '-x+1/2, y+1/2, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   C1         1.0     0.925(5)     0.440(4)     0.8573(17)  Uani  0.033333 C
   H1D        1.0     0.811500     0.432500     0.865700    Uiso  0.040000 H
   H1E        1.0     0.950800     0.357400     0.834200    Uiso  0.040000 H
   C2         1.0     0.957(5)     0.587(5)     0.8307(17)  Uani  0.038000 C
   H2A        1.0     1.067100     0.588500     0.818800    Uiso  0.045000 H
   H2B        1.0     0.944800     0.668200     0.855500    Uiso  0.045000 H
   C3         1.0     0.846(6)     0.618(5)     0.7849(17)  Uani  0.042333 C
   H3A        1.0     0.852700     0.534500     0.760900    Uiso  0.051000 H
   H3B        1.0     0.736300     0.624600     0.796900    Uiso  0.051000 H
   C4         1.0     0.889(6)     0.756(5)     0.759(2)    Uani  0.046333 C
   H4A        1.0     0.817000     0.772000     0.730300    Uiso  0.069000 H
   H4B        1.0     0.996800     0.748400     0.745900    Uiso  0.069000 H
   H4C        1.0     0.881500     0.838700     0.782200    Uiso  0.069000 H
   N1         1.0     1.016(4)     0.427(3)     0.9025(13)  Uani  0.030333 N
   H1A        1.0     0.995700     0.339100     0.917500    Uiso  0.045000 H
   H1B        1.0     0.990500     0.501500     0.923900    Uiso  0.045000 H
   H1C        1.0     1.119800     0.432600     0.894700    Uiso  0.045000 H
   I1         1.0     1.0779(4)    1.0298(4)    0.88221(10) Uani  0.031433 I
   I2         1.0     0.6987(4)    1.2042(4)    0.97709(11) Uani  0.031100 I
   Pb1        1.0     1.000000     1.000000     1.000000    Uani  0.023667 Pb

loop_
   _atom_site_aniso_label
   _atom_site_aniso_U_11
   _atom_site_aniso_U_22
   _atom_site_aniso_U_33
   _atom_site_aniso_U_12
   _atom_site_aniso_U_13
   _atom_site_aniso_U_23
   C1	 0.02700  0.02300  0.05000  0.01500  0.00400 -0.00300
   C2	 0.03100  0.03400  0.04900  0.01200  0.00200  0.00500
   C3	 0.03900  0.04000  0.04800  0.01600  0.00000  0.00200
   C4	 0.05000  0.03900  0.05000  0.01900 -0.00900  0.00600
   N1	 0.03600  0.00900  0.04600  0.00000  0.00100 -0.00400
   I1	 0.02870  0.02820  0.03740  0.00220  0.00160  0.00100
   I2	 0.02170  0.02680  0.04480  0.01160  0.00140  0.00090
   Pb1	 0.01960  0.01800  0.03340  0.00010 -0.00060  0.00190