data_global
_chemical_name_mineral 'Bournonite'
loop_
_publ_author_name
'Edenharter A'
'Nowacki W'
'Takeuchi Y'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 131 
_journal_year 1970
_journal_page_first 397
_journal_page_last 417
_publ_section_title
;
 Verfeinerung der kristallstruktur von bournonit [SbS3)2|Cu(IV)2PB(VII)Pb(VIII)]
 und von seligmannit [(AsS3)2)|Cu(IV)2Pb(VII)PB(VIII)]
;
_database_code_amcsd 0010713
_chemical_compound_source 'Kanton Graubunden'
_chemical_formula_sum 'Pb Sb Cu S3'
_cell_length_a 8.153
_cell_length_b 8.692
_cell_length_c 7.793
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 552.258
_exptl_crystal_density_diffrn      5.878
_symmetry_space_group_name_H-M 'P n 21 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,1/2+z'
  'x,y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pbl   0.07380   0.99050   0.00000
Pb2   0.55709   0.17696   0.50000
Sbl   0.07050   0.04091   0.50000
Sb2   0.50655   0.14958   0.00000
Cu   0.27597   0.42275   0.24384
S1   0.23995   0.27917   0.00000
S2   0.23187   0.28860   0.50000
S3   0.10572   0.63870   0.23753
S4   0.56333   0.48165   0.26830
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
Pbl 0.02091 0.02113 0.01831 0.00036 0.00000 0.00000
Pb2 0.02256 0.01872 0.01701 0.00057 0.00000 0.00000
Sbl 0.02260 0.01324 0.01689 -0.00154 0.00000 0.00000
Sb2 0.02465 0.02339 0.01911 0.00025 0.00000 0.00000
Cu 0.02748 0.02603 0.01917 0.00065 -0.00183 -0.00360
S1 0.02586 0.01412 0.01748 0.00294 0.00000 0.00000
S2 0.02014 0.01290 0.01643 0.00061 0.00000 0.00000
S3 0.01687 0.02362 0.01511 0.00255 0.00116 0.00463
S4 0.02414 0.02274 0.01621 -0.00126 0.00032 0.00086