/usr/share/gdis/models/burk1.cif is in gdis-data 0.90-5build1.
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)1.51(CO3).49-Giuseppetti
_audit_creation_date 01:06:08
_chemical_name_systematic 'Sodium sulfate carbonate (4/1.51/.49) '
_chemical_formula_structural 'Na4(SO4)1.51(CO3).49'
_chemical_formula_sum ' C.49 NA4 O7.51 S1.51 '
_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 5.198
_cell_length_b 9.255
_cell_length_c 7.085
_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 0.75120 0.00470 2.39000 1.00000
Na2 Na 2 a 0.25000 0.42500 0.25000 5.79000 1.00000
Na3 Na 2 b 0.75000 0.88050 0.25000 2.45000 1.00000
C1 C 2 b 0.75000 0.56060 0.25000 1.84000 0.49000
S1 S 2 b 0.75000 0.56060 0.25000 1.84000 0.51000
S2 S 4 e 0.29420 0.08960 0.25000 1.30000 0.50000
O1 O 2 b 0.75000 0.42160 0.25000 4.20000 0.83000
O2 O 4 e 0.53580 0.64290 0.25000 2.70000 0.83000
O3 O 4 f 0.75000 0.47010 0.08540 5.90000 0.17000
O4 O 8 g 0.93100 0.58340 0.08880 4.50000 0.17000
O5 O 8 g 0.18920 0.16060 0.08160 2.90000 0.50000
O6 O 4 e 0.21770 0.93490 0.25000 1.70000 0.50000
O7 O 4 e 0.57550 0.10710 0.25000 2.30000 0.50000
_refine_ls_R_factor_all 0.03
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