data_global
_chemical_name_mineral 'Poubaite'
loop_
_publ_author_name
'Agaev K A'
'Semiletov S A'
_journal_name_full 'Kristallografiya'
_journal_volume 13 
_journal_year 1968
_journal_page_first 258
_journal_page_last 260
_publ_section_title
;
 Electron diffraction study of the structure of PbBi2Se4
;
_database_code_amcsd 0014179
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Pb Bi2) Se4'
_cell_length_a 4.16
_cell_length_b 4.16
_cell_length_c 39.20
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 587.494
_exptl_crystal_density_diffrn      7.979
_symmetry_space_group_name_H-M 'R -3 m'
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'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,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'
  '-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
Pb1   0.00000   0.00000   0.00000   0.33333   0.01267
Bi1   0.00000   0.00000   0.00000   0.66667   0.01267
Pb2   0.00000   0.00000   0.42800   0.33333   0.01267
Bi2   0.00000   0.00000   0.42800   0.66667   0.01267
Se1   0.00000   0.00000   0.13900   1.00000   0.01267
Se2   0.00000   0.00000   0.28600   1.00000   0.01267