data_global
_chemical_name_mineral 'Xilingolite'
loop_
_publ_author_name
'Berlepsch P'
'Armbruster T'
'Makovicky E'
'Hejny C'
'Topa D'
'Graeser S'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 39 
_journal_year 2001
_journal_page_first 1653
_journal_page_last 1663
_publ_section_title
;
 The crystal structure of (001) twinned xilingolite, Pb3Bi2S6,
 from Mittal-Hohtenn, Valais, Switzerland
;
_database_code_amcsd 0005755
_chemical_compound_source 'Mittal-Hohtenn, Valais, Switzerland'
_chemical_formula_sum 'Pb1.505 Bi.995 S3'
_cell_length_a 13.511
_cell_length_b 4.0850
_cell_length_c 20.649
_cell_angle_alpha 90
_cell_angle_beta 92.15
_cell_angle_gamma 90
_cell_volume 1138.866
_exptl_crystal_density_diffrn      7.185
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
PbM1a   0.09675   0.50000   0.13585   0.67000   0.03810
BiM1a   0.09675   0.50000   0.13585   0.33000   0.03810
PbM1b   0.91787   0.50000   0.63337   0.67000   0.03990
BiM1b   0.91787   0.50000   0.63337   0.33000   0.03990
PbM2a   0.36535   0.50000   0.04701   0.67000   0.03860
BiM2a   0.36535   0.50000   0.04701   0.33000   0.03860
BiM2b   0.63998   0.50000   0.55053   1.00000   0.03630
PbM3   0.32697   0.00000   0.24043   1.00000   0.05030
S1a   0.23600   0.00000   0.10070   1.00000   0.04500
S1b   0.76510   0.00000   0.58740   1.00000   0.04800
S2a   0.00000   0.50000   0.00000   1.00000   0.04400
S2b   0.00000   0.50000   0.50000   1.00000   0.04200
S3   0.18460   0.50000   0.25050   1.00000   0.03600
S4a   0.46240   0.50000   0.16490   1.00000   0.04200
S4b   0.55690   0.50000   0.66480   1.00000   0.03700
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
PbM1a 0.03670 0.04280 0.03470 0.00000 0.00110 0.00000
BiM1a 0.03670 0.04280 0.03470 0.00000 0.00110 0.00000
PbM1b 0.03990 0.04170 0.03800 0.00000 -0.00130 0.00000
BiM1b 0.03990 0.04170 0.03800 0.00000 -0.00130 0.00000
PbM2a 0.03670 0.04070 0.03830 0.00000 0.00050 0.00000
BiM2a 0.03670 0.04070 0.03830 0.00000 0.00050 0.00000
BiM2b 0.03400 0.03900 0.03570 0.00000 -0.00080 0.00000
PbM3 0.04730 0.04560 0.05750 0.00000 -0.00350 0.00000
S1a 0.04500 0.04700 0.04300 0.00000 -0.00300 0.00000
S1b 0.04400 0.03700 0.06100 0.00000 -0.01400 0.00000
S2a 0.04800 0.04500 0.04000 0.00000 -0.00200 0.00000
S2b 0.03300 0.03800 0.05600 0.00000 0.00700 0.00000
S3 0.03400 0.04700 0.02700 0.00000 0.00200 0.00000
S4a 0.04500 0.04700 0.03300 0.00000 0.00400 0.00000
S4b 0.03500 0.04700 0.02900 0.00000 0.00100 0.00000