data_global
_chemical_name_mineral 'Piypite'
loop_
_publ_author_name
'Effenberger H'
'Zemann J'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 48 
_journal_year 1984
_journal_page_first 541
_journal_page_last 546
_publ_section_title
;
 The crystal structure of caratiite
;
_database_code_amcsd 0014478
_chemical_compound_source 'Mount Vesuvius, Naples, Italy'
_chemical_formula_sum 'K4 Cu4.5 O18 S4 Cl'
_cell_length_a 13.60
_cell_length_b 13.60
_cell_length_c 4.98
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 921.101
_exptl_crystal_density_diffrn      3.224
_symmetry_space_group_name_H-M 'I 4'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+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
K   0.19050   0.12790  -0.03790   1.00000   0.02432
Cu2+   0.05627   0.40789   0.00000   1.00000   0.01418
O   0.00000   0.50000   0.75720   1.00000   0.01406
S   0.44260   0.23470  -0.01790   1.00000   0.01444
O1   0.42300   0.21030   0.27050   1.00000   0.02520
O2   0.38070   0.17060  -0.18840   1.00000   0.02685
O3   0.54560   0.21570  -0.07780   1.00000   0.02571
O4   0.41580   0.33690  -0.05310   1.00000   0.03192
Cu1+Me   0.00000   0.00000   0.44820   0.50000   0.03610
Cl   0.00000   0.00000  -0.05130   1.00000   0.03990
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
K 0.01780 0.02811 0.02789 0.00187 0.00172 0.00515
Cu2+ 0.01406 0.01406 0.01457 0.00187 -0.00034 0.00103
O 0.01593 0.01499 0.01168 -0.00094 0.00000 0.00000
S 0.01780 0.01124 0.01483 0.00187 -0.00103 0.00274
O1 0.04123 0.01780 0.01671 0.00469 0.00172 0.00103
O2 0.01687 0.03373 0.03091 -0.00094 0.00172 -0.01372
O3 0.01687 0.01687 0.04448 0.00094 0.00137 0.00274
O4 0.03842 0.01406 0.04347 0.01031 0.00137 0.00858
Cu1+Me 0.04217 0.04217 0.02362 0.00000 0.00000 0.00000
Cl 0.02436 0.02436 0.07275 0.00000 0.00000 0.00000