data_global
_chemical_name_mineral 'Kapellasite'
loop_
_publ_author_name
'Krause W'
'Bernhardt H J'
'Braithwaite R S W'
'Kolitsch U'
'Pritchard R'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 70 
_journal_year 2006
_journal_page_first 329
_journal_page_last 340
_publ_section_title
;
 Kapellasite, Cu3Zn(OH)6Cl2, a new mineral from Lavrion, Greece, and its
 crystal structure
;
_database_code_amcsd 0014577
_chemical_compound_source 'Lavrion, Greece'
_chemical_formula_sum 'Cu3 Zn Cl2.18 O5.82 H5.82'
_cell_length_a 6.300
_cell_length_b 6.300
_cell_length_c 5.733
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 197.058
_exptl_crystal_density_diffrn      3.643
_symmetry_space_group_name_H-M 'P -3 m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,-x+y,-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  '-x+y,y,z'
  '-x,-y,-z'
  'y,x,-z'
  '-y,x-y,z'
  'x,x-y,z'
  'x-y,x,-z'
  'x-y,-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
Cu   0.50000   0.00000   0.50000   1.00000   0.01650
Zn   0.00000   0.00000   0.50000   1.00000   0.01760
Cl1   0.33333   0.66667   0.13730   1.00000   0.02510
Cl2   0.35440   0.17720   0.34540   0.03000   0.01610
O-H2   0.35440   0.17720   0.34540   0.97000   0.01610
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
Cu 0.01300 0.01530 0.02210 0.00760 0.00060 0.00120
Zn 0.01340 0.01340 0.02590 0.00670 0.00000 0.00000
Cl1 0.02760 0.02760 0.02000 0.01380 0.00000 0.00000
Cl2 0.01790 0.01550 0.01580 0.00900 -0.00120 0.00060
O-H2 0.01790 0.01550 0.01580 0.00900 -0.00120 0.00060