#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_chemical_name_common                  'Structural model shown in figure 4d (3D-ED / XRDP relaxed by DFT, unit cell parameters kept fixed)'
_cell_length_a                         8.20261
_cell_length_b                         14.72212
_cell_length_c                         8.16986
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'P n m a'
_space_group_IT_number                 62

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

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_B_iso_or_equiv
   _atom_site_type_symbol
   Pb1        1.0     0.128131      0.750000      0.117896     Biso  1.000000 Pb
   Pb2        1.0     0.466672      0.750000      0.817366     Biso  1.000000 Pb
   Pb3        1.0     0.794226      0.941176      0.936731     Biso  1.000000 Pb
   S1         1.0     0.807880      0.750000      0.999052     Biso  1.000000 S
   S2         1.0     0.634160      0.885044      0.646000     Biso  1.000000 S
   Br1        1.0     0.488357      0.903264      0.166210     Biso  1.000000 Br