data_9009346
_chemical_name 'Burkeite'
loop_
_publ_author_name
'Giuseppetti G'
'Mazzi F'
'Tadini C'
_journal_name_full "Neues Jahrbuch fur Mineralogie, Monatshefte"
_journal_volume 1988
_journal_year 1988
_journal_page_first 203
_journal_page_last 221
_publ_section_title
;
 The crystal structure of synthetic burkeite
 Sample B
 Note sign of y-coordinate for O3 and O5 altered to reproduce reported bond leng
 Locality: synthetic
;
_chemical_formula_sum 'Na3 C.55 S.95 O3.5'
_cell_length_a 5.177
_cell_length_b 9.224
_cell_length_c 7.066
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 337.420
_symmetry_space_group_name_H-M 'P m n m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '1/2+x,-y,1/2-z'
  'x,y,-z'
  '1/2-x,-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '-x,y,-z'
  '1/2-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_Uiso_or_equiv
Na1   0.25000   0.75100   0.00540   1.00000   0.03014
Na2   0.25000   0.42570   0.25000   1.00000   0.07219
Na3   0.75000   0.87880   0.25000   1.00000   0.02900
C   0.75000   0.55900   0.25000   0.55000   0.02090
S1   0.75000   0.55900   0.25000   0.45000   0.02090
S2   0.29390   0.09080   0.25000   0.50000   0.01583
O1   0.75000   0.42190   0.25000   0.83000   0.05446
O2   0.53550   0.64270   0.25000   0.86000   0.03800
O3   0.75000  -0.47000   0.07840   0.17000   0.06713
O4   0.92810   0.57830   0.09410   0.14000   0.06586
O5   0.18960  -0.16320   0.08130   0.50000   0.03166
O6   0.21560  -0.06410   0.25000   0.50000   0.02026
O7   0.57570   0.10610   0.25000   0.50000   0.03040