/usr/share/gdis/models/burk2.cif is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 | 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
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