data_global
_chemical_name_mineral 'Krupkaite'
loop_
_publ_author_name
'Topa D'
'Makovicky E'
'Balic-Zunic T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 40 
_journal_year 2002
_journal_page_first 1147
_journal_page_last 1159
_publ_section_title
;
 The structural role of excess Cu and Pb in gladite and krupkaite
 based on new refinements of their structure
 Sample: bd59
;
_database_code_amcsd 0005784
_chemical_formula_sum 'Bi3 Pb Cu1.12 S6'
_cell_length_a 4.0212
_cell_length_b 11.232
_cell_length_c 11.581
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 523.069
_exptl_crystal_density_diffrn      6.970
_symmetry_space_group_name_H-M 'P m c 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,y,z'
  '-x,-y,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
Bi1   0.00000   0.92320   0.42250   1.00000   0.03520
Bi2   0.50000   0.56410   0.38570   1.00000   0.03590
Bi3   0.50000   0.21340   0.56020   1.00000   0.04520
Pb1   0.00000   0.25160   0.23070   1.00000   0.04180
Cu1   0.00000   0.46060   0.63340   1.00000   0.04200
Cu2   0.50000   0.04600   0.16900   0.12000   0.04200
S1   0.50000   0.80330   0.52350   1.00000   0.03300
S2   0.50000   0.11130   0.35780   1.00000   0.03400
S3   0.50000   0.44560   0.18670   1.00000   0.03100
S4   0.00000   0.69020   0.28280   1.00000   0.03400
S5   0.00000   0.37740   0.44930   1.00000   0.03700
S6   0.00000   0.05320   0.61780   1.00000   0.03300
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
Bi1 0.03200 0.03540 0.03820 0.00000 0.00000 0.00370
Bi2 0.03280 0.03890 0.03600 0.00000 0.00000 0.00070
Bi3 0.03840 0.05090 0.04620 0.00000 0.00000 0.00180
Pb1 0.04040 0.04080 0.04410 0.00000 0.00000 0.00510
Cu1 0.03800 0.05000 0.03800 0.00000 0.00000 0.00000
S1 0.03800 0.02600 0.03500 0.00000 0.00000 0.00400
S2 0.03400 0.03200 0.03600 0.00000 0.00000 0.00200
S3 0.02900 0.02700 0.03500 0.00000 0.00000 0.00100
S4 0.03200 0.03000 0.03900 0.00000 0.00000 0.00100
S5 0.03500 0.03600 0.04000 0.00000 0.00000 -0.00600
S6 0.03100 0.03400 0.03400 0.00000 0.00000 -0.00100