data_global
_chemical_name_mineral 'Gobbinsite'
loop_
_publ_author_name
'Gatta G D'
'Birch W D'
'Rotiroti N'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 481
_journal_page_last 486
_publ_section_title
;
 Reinvestigation of the crystal structure of the zeolite gobbinsite:
 a single-crystal x-ray diffraction study
;
_database_code_amcsd 0005035
_chemical_compound_source 'Bundoora, Melbourne, Victoria, Australia'
_chemical_formula_sum 'Na.592 Ca.154 (Al.706 Si1.294) O5.635 H3.27'
_cell_length_a 10.1035
_cell_length_b 9.7819
_cell_length_c 10.1523
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1003.366
_exptl_crystal_density_diffrn      2.233
_symmetry_space_group_name_H-M 'P m n b'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  'x,1/2+y,1/2-z'
  '-x,1/2-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na   0.07530   0.54860   0.65190   0.59200   0.07400
Ca   0.04470   0.50650   0.54080   0.15400   0.09800
AlT1   0.40570   0.13813   0.35438   0.35300   0.01210
SiT1   0.40570   0.13813   0.35438   0.64700   0.01210
AlT2   0.40577  -0.17927   0.40411   0.35300   0.01170
SiT2   0.40577  -0.17927   0.40411   0.64700   0.01170
O1   0.44147  -0.02673   0.34254   1.00000   0.02550
O2   0.50124   0.21335   0.46586   1.00000   0.02530
O3   0.43921   0.20512   0.20920   1.00000   0.02910
O4   0.25000   0.16485   0.39755   1.00000   0.02820
O5   0.25000  -0.18730   0.45158   1.00000   0.02840
Wat1   0.75000  -0.40580   0.22890   0.54000   0.13200
Wat2   0.75000  -0.11760   0.30390   0.47000   0.10700
Wat2a   0.75000  -0.20130   0.21510   0.51000   0.09800
Wat3a   0.75000   0.12630   0.08020   0.54000   0.12900
Wat3b   0.75000   0.03330  -0.02250   0.67000   0.30500
Wat3c   0.75000   0.03580  -0.02190   0.54000   0.14600
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.05860 0.11600 0.04620 0.01010 0.01690 0.03190
Ca 0.16300 0.07100 0.06100 -0.02200 -0.01400 0.01600
AlT1 0.01140 0.01230 0.01250 -0.00040 -0.00170 0.00146
SiT1 0.01140 0.01230 0.01250 -0.00040 -0.00170 0.00146
AlT2 0.01100 0.01160 0.01240 -0.00040 -0.00090 -0.00130
SiT2 0.01100 0.01160 0.01240 -0.00040 -0.00090 -0.00130
O1 0.02920 0.01780 0.02950 -0.00070 0.00230 0.00370
O2 0.02620 0.02420 0.02560 -0.00090 -0.00860 -0.00280
O3 0.03930 0.02510 0.02300 0.00230 0.00060 0.00740
O4 0.01890 0.03390 0.03170 0.00000 0.00000 -0.00450
O5 0.01750 0.03480 0.03280 0.00000 0.00000 0.00440
Wat1 0.03900 0.26900 0.08800 0.00000 0.00000 0.09100
Wat2 0.07000 0.19400 0.05800 0.00000 0.00000 0.01800
Wat2a 0.05900 0.14300 0.09200 0.00000 0.00000 -0.03700
Wat3a 0.12500 0.15000 0.11200 0.00000 0.00000 0.00800
Wat3b 0.76000 0.06900 0.08400 0.00000 0.00000 0.00400