data_global
_chemical_name_mineral 'Aschamalmite'
loop_
_publ_author_name
'Callegari A M'
'Boiocchi M'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 73 
_journal_year 2009
_journal_page_first 83
_journal_page_last 94
_publ_section_title
;
 Aschamalmite (Pb6Bi2S9): crystal structure and ordering scheme for Pb and Bi atoms
;
_database_code_amcsd 0014588
_chemical_compound_source 'Susa Valley, Piedmont, Italy'
_chemical_formula_sum 'Pb5.24 Bi2.76 S9'
_cell_length_a 13.719
_cell_length_b 4.132
_cell_length_c 31.419
_cell_angle_alpha 90
_cell_angle_beta 90.94
_cell_angle_gamma 90
_cell_volume 1780.806
_exptl_crystal_density_diffrn      7.277
_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
PbMe1   0.42150   0.00000   0.24620   1.00000   0.03640
PbMe2A   0.50000   0.00000   0.00000   0.76000   0.01490
BiMe2A   0.50000   0.00000   0.00000   0.24000   0.01490
PbMe2B   0.50000   0.00000   0.50000   0.86000   0.01450
BiMe2B   0.50000   0.00000   0.50000   0.14000   0.01450
PbMe3A   0.22980   0.00000   0.05800   1.00000   0.01630
PbMe3B   0.22790   0.00000   0.44190   0.99000   0.01520
BiMe3B   0.22790   0.00000   0.44190   0.01000   0.01520
BiMe4A   0.68830   0.00000   0.17490   0.61000   0.01750
PbMe4A   0.68830   0.00000   0.17490   0.39000   0.01750
BiMe4B   0.67730   0.00000   0.32530   0.84000   0.01720
PbMe4B   0.67730   0.00000   0.32530   0.16000   0.01720
PbMe5A   0.96010   0.00000   0.11880   0.62000   0.01630
BiMe5A   0.96010   0.00000   0.11880   0.38000   0.01630
BiMe5B   0.95230   0.00000   0.38030   0.73000   0.01400
PbMe5B   0.95230   0.00000   0.38030   0.27000   0.01400
S1A   0.05520   0.00000   0.19480   1.00000   0.02050
S1B   0.03810   0.00000   0.30470   1.00000   0.02490
S2A   0.58910   0.00000   0.08580   1.00000   0.01980
S2B   0.58120   0.00000   0.41320   1.00000   0.01990
S3   0.78140   0.00000   0.24910   1.00000   0.01950
S4A   0.32910   0.00000   0.14740   1.00000   0.02130
S4B   0.32400   0.00000   0.35640   1.00000   0.02320
S5A   0.86140   0.00000   0.02650   1.00000   0.01920
S5B   0.86000   0.00000   0.47180   1.00000   0.01610