data_9007524
_chemical_name 'Aikinite'
loop_
_publ_author_name
'Kohatsu I'
'Wuensch B J'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 27
_journal_year 1971
_journal_page_first 1245
_journal_page_last 1252
_publ_section_title
;
 The crystal structure of aikinite, PbCuBiS3
 Note: B(3,3) altered for Pb and Cu, in order to reproduce Biso
;
_chemical_formula_sum 'Pb Cu Bi S3'
_cell_length_a 11.608
_cell_length_b 4.0279
_cell_length_c 11.275
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 527.172
_symmetry_space_group_name_H-M 'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Pb   0.33320   0.25000   0.48800   0.03420
Cu   0.23200   0.25000   0.20810   0.03407
Bi   0.01850   0.25000   0.68120   0.01811
S1   0.04540   0.25000   0.13730   0.01925
S2   0.37950   0.25000   0.05530   0.01646
S3   0.21460   0.25000   0.80360   0.01064