data_global
_chemical_name_mineral 'Nowackiite'
loop_
_publ_author_name
'Marumo F'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 124
_journal_year 1967
_journal_page_first 352
_journal_page_last 368
_publ_section_title
;
 The crystal structure of nowackiite, Cu6Zn3As4S12
;
_database_code_amcsd 10640
_chemical_compound_source 'Lengenbach, Binnatal, Switzerland'
_chemical_formula_sum '(Cu6 Zn3) As4 S12'
_cell_length_a 13.44
_cell_length_b 13.44
_cell_length_c 9.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 1434.493
_exptl_crystal_density_diffrn  4.382
_symmetry_space_group_name_H-M 'R 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+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   0.0741  0.2932  0.9987  0.6667  0.01127
Zn1   0.0741  0.2932  0.9987  0.3333  0.01127
Cu2   0.3088  0.2275  0.992  0.6667  0.00912
Zn2   0.3088  0.2275  0.992  0.3333  0.00912
Cu3   0.3895  0.5539  0.0088  0.6667  0.01836
Zn3   0.3895  0.5539  0.0088  0.3333  0.01836
As1   0.5533  0.168  0.0071  1.0  0.01064
As2   0.0  0.0  0.9808  1.0  0.00659
S1   0.3695  0.1026  0.0792  1.0  0.01153
S2   0.438  0.415  0.0708  1.0  0.01178
S3   0.1251  0.1646  0.0909  1.0  0.01368
S4   0.2036  0.475  0.0961  1.0  0.01026
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   0.01146  0.00597  0.01342  0.00226  -0.00233  -0.00449
Zn1   0.01146  0.00597  0.01342  0.00226  -0.00233  -0.00449
Cu2   0.00611  0.00769  0.01074  0.00137  0.00162  -0.00049
Zn2   0.00611  0.00769  0.01074  0.00137  0.00162  -0.00049
Cu3   0.01421  0.01572  0.02262  0.00549  0.00184  0.00027
Zn3   0.01421  0.01572  0.02262  0.00549  0.00184  0.00027
As1   0.00878  0.00995  0.01074  0.00288  -0.00065  -0.00103
As2   0.00837  0.00837  0.00315  0.00419  0.0  0.0
S1   0.01132  0.01201  0.01274  0.00707  0.00119  -0.00141
S2   0.01112  0.01036  0.01227  0.00405  0.00038  -0.00043
S3   0.01325  0.00961  0.01896  0.00638  0.00303  0.00081
S4   0.00618  0.01297  0.0121  0.00522  0.00168  0.00552