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data_*Burkeite-Na4(SO4)1.45(CO3).55-Giuseppetti

_audit_creation_date                01:06:08

_chemical_name_systematic          'Sodium sulfate carbonate (4/1.45/.55)   '
_chemical_formula_structural       'Na4(SO4)1.45(CO3).55'
_chemical_formula_sum              ' C.55 NA4 O7.45 S1.45  '

_publ_section_title
;
The crystal structure of synthetic burkeite 
;
loop_
_publ_author_name                  
  'Giuseppetti G'
  'Mazzi F'
  'Tadini C'
                
_journal_name_full                  'Neues Jahrb.Min.,Monatsh.'
_journal_volume                       1988 
_journal_year                        1988
_journal_page_first                  203
_journal_page_last                   221                

_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.
_symmetry_space_group_name_H-M      'P M N M '
_symmetry_Int_Tables_number         '0'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv 
_atom_site_occupancy
Na1 Na   4 f   0.25000 0.75100 0.00540 2.38000 1.00000
Na2 Na   2 a   0.25000 0.42570 0.25000 5.70000 1.00000
Na3 Na   2 b   0.75000 0.87880 0.25000 2.29000 1.00000
C1  C    2 b   0.75000 0.55900 0.25000 1.65000 0.55000
S1  S    2 b   0.75000 0.55900 0.25000 1.65000 0.45000
S2  S    4 e   0.29390 0.09080 0.25000 1.25000 0.50000
O1  O    2 b   0.75000 0.42190 0.25000 4.30000 0.83000
O2  O    4 e   0.53550 0.64270 0.25000 3.00000 0.86000
O3  O    4 f   0.75000 0.47000 0.07840 5.30000 0.17000
O4  O    8 g   0.92810 0.57830 0.09410 5.20000 0.14000
O5  O    8 g   0.18960 0.16320 0.08130 2.50000 0.50000
O6  O    4 e   0.21560 0.93590 0.25000 1.60000 0.50000
O7  O    4 e   0.57570 0.10610 0.25000 2.40000 0.50000

_refine_ls_R_factor_all              0.03