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data_*Burkeite-Na4(SO4)1.39(CO3).61-Giuseppetti

_audit_creation_date                01:06:08

_chemical_name_systematic          'Sodium sulfate carbonate (4/1.39/.61)   '
_chemical_formula_structural       'Na4(SO4)1.39(CO3).61'
_chemical_formula_sum              ' C.61 NA4 O7.39 S1.39  '

_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                       5.170
_cell_length_b                       9.217
_cell_length_c                       7.058
_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 0.75090 0.00510 2.24000 1.00000
Na2 Na   2 a   0.25000 0.42540 0.25000 5.46000 1.00000
Na3 Na   2 b   0.75000 0.87540 0.25000 2.19000 1.00000
C1  C    2 b   0.75000 0.55840 0.25000 1.61000 0.61000
S1  S    2 b   0.75000 0.55840 0.25000 1.61000 0.39000
S2  S    4 e   0.29510 0.09130 0.25000 1.16000 0.50000
O1  O    2 b   0.75000 0.42260 0.25000 3.80000 0.85000
O2  O    4 e   0.53570 0.64030 0.25000 2.90000 0.88000
O3  O    4 f   0.75000 0.46930 0.08190 5.50000 0.15000
O4  O    8 g   0.93070 0.58090 0.09510 6.00000 0.12000
O5  O    8 g   0.19270 0.16450 0.08150 2.50000 0.50000
O6  O    4 e   0.21640 0.93680 0.25000 1.50000 0.50000
O7  O    4 e   0.57980 0.10570 0.25000 2.20000 0.50000

_refine_ls_R_factor_all              0.04