data_global
_chemical_name_mineral 'Sarrabusite'
loop_
_publ_author_name
'Gemmi M'
'Campostrini I'
'Demartin F'
'Gorelik T E'
'Gamaccioli C M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 68 
_journal_year 2012
_journal_page_first 15
_journal_page_last 23
_publ_section_title
;
 Structure of the new mineral sarrabusite, Pb5CuCl4(SeO3)4,
 solved by manual electron-diffraction tomography
 Note: Manual data, this is the prefered structure
;
_database_code_amcsd 0018632
_chemical_compound_source 'Baccu Locci mine, near Villaputzu, Sardinia, Italy'
_chemical_formula_sum 'Pb5 Se4 Cu Cl4 O12'
_cell_length_a 24.917
_cell_length_b 5.506
_cell_length_c 14.242
_cell_angle_alpha 90
_cell_angle_beta 101.77
_cell_angle_gamma 90
_cell_volume 1912.821
_exptl_crystal_density_diffrn      6.074
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-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_U_iso_or_equiv
Pb1   0.10590   0.06390   0.17420   0.03100
Pb2   0.26860   0.01230   0.37210   0.03100
Pb3   0.00000   0.56200   0.25000   0.03100
Se1   0.16260   1.50800   0.32930   0.01900
Se2   0.04610   0.00300   0.41470   0.01900
Cu1   0.00000   0.50000   0.50000   0.02000
Cl1   0.29710   0.49000   0.45600   0.03700
Cl2   0.12030   0.50700   0.53400   0.03700
O1   0.18100   0.73000   0.27000   0.01900
O2   0.06410   0.93200   0.30900   0.01900
O3   0.18860   0.24700   0.28500   0.01900
O4   0.00670   0.26300   0.38200   0.01900
O5  -0.01730   0.80700   0.40400   0.01900
O6   0.10330   0.43000   0.25400   0.01900