data_global
_chemical_name_mineral 'Lillianite'
loop_
_publ_author_name
'Olsen L A'
'Balic Zunic T'
'Makovicky E'
_journal_name_full 'Inorganic Chemistry'
_journal_volume 47 
_journal_year 2008
_journal_page_first 6756
_journal_page_last 6762
_publ_section_title
;
 High-pressure anisotropic distortion of Pb3Bi2S6: a pressure-induced,
 reversible phase transition with migration of chemical bonds
 Note: P = 5.27 GPa
 Note: occupancies not refined
 Note: phase known as beta-Pb3Bi2S6
;
_database_code_amcsd 0018404
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Pb3 Bi2 S6'
_cell_length_a 11.026
_cell_length_b 23.023
_cell_length_c 4.0233
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1021.321
_exptl_crystal_density_diffrn      8.012
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
PbM1   0.14900   0.02970   0.25000   0.50000   0.01600
BiM1   0.14900   0.02970   0.25000   0.50000   0.01600
PbM2   0.33590   0.37010   0.75000   0.50000   0.01930
BiM2   0.33590   0.37010   0.75000   0.50000   0.01930
PbM3   0.03960   0.43830   0.25000   1.00000   0.01820
PbM4   0.01500   0.27810   0.75000   0.50000   0.01880
BiM4   0.01500   0.27810   0.75000   0.50000   0.01880
PbM5   0.22350   0.14770   0.75000   0.50000   0.01610
BiM5   0.22350   0.14770   0.75000   0.50000   0.01610
S1   0.47900   0.43920   0.25000   1.00000   0.01200
S2   0.39800   0.11060   0.25000   1.00000 ?
S3   0.08300   0.18450   0.25000   1.00000   0.01800
S4   0.33800   0.23780   0.75000   1.00000   0.01500
S5   0.16500   0.34510   0.25000   1.00000   0.00300
S6   0.22300   0.47740   0.75000   1.00000   0.01100