data_global
_chemical_name_mineral 'Demicheleite-(Cl)'
loop_
_publ_author_name
'Demartin F'
'Gramaccioli C M'
'Campostrini I'
_journal_name_full 'American Mineralogist'
_journal_volume 94 
_journal_year 2009
_journal_page_first 1045
_journal_page_last 1048
_publ_section_title
;
 Demicheleite-(Cl), BiS,Cl, a new mineral from La Fossa crater, Vulcano,
 Aeolian Islands, Italy
;
_database_code_amcsd 0004960
_chemical_compound_source 'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum 'Bi (Cl.9 Br.1) S'
_cell_length_a 7.802
_cell_length_b 9.930
_cell_length_c 3.9905
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 309.159
_exptl_crystal_density_diffrn      6.036
_symmetry_space_group_name_H-M 'P n a 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
Bi   0.13874   0.13250   0.25000   1.00000   0.01870
Cl   0.51760   0.81150   0.25000   0.90000   0.02470
Br   0.51760   0.81150   0.25000   0.10000   0.02470
S   0.82260   0.04950   0.25000   1.00000   0.01430
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
Bi 0.02020 0.01960 0.01620 -0.00260 0.00000 0.00000
Cl 0.02470 0.02760 0.02180 -0.00380 0.00000 0.00000
Br 0.02470 0.02760 0.02180 -0.00380 0.00000 0.00000
S 0.01620 0.01340 0.01320 0.00140 0.00000 0.00000