data_global
_chemical_name_mineral 'Thomsonite-Ca'
loop_
_publ_author_name
'Gatta G D'
'Kahlenberg V'
'Kaindl R'
'Rotiroti N'
'Cappelletti P'
'de Gennaro M'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 495
_journal_page_last 502
_publ_section_title
;
 Crystal structure and low-temperature behavior of "disordered" thomsonite
 T = 295.5 K
;
_database_code_amcsd 0005037
_chemical_compound_source 'Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy'
_chemical_formula_sum 'Na.7 Ca.773 (Al2.5 Si2.5) O12.83 H5.66'
_cell_length_a 13.0809
_cell_length_b 13.0597
_cell_length_c 6.6051
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1128.367
_exptl_crystal_density_diffrn      2.329
_symmetry_space_group_name_H-M 'P b m n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  'x,-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-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   0.05755   0.00000   0.27736   0.70000   0.01350
CaNa   0.05755   0.00000   0.27736   0.30000   0.01350
Ca   0.50000   0.02423   0.00000   0.47300   0.01440
AlT1   0.30886   0.11926   0.24134   0.50000   0.00770
SiT1   0.30886   0.11926   0.24134   0.50000   0.00770
AlT2   0.11609   0.19516   0.00259   0.50000   0.00770
SiT2   0.11609   0.19516   0.00259   0.50000   0.00770
AlT3   0.25000   0.25000   0.62085   0.50000   0.00700
SiT3   0.25000   0.25000   0.62085   0.50000   0.00700
O1   0.35599   0.00000   0.23200   1.00000   0.01160
O2   0.18715   0.12254   0.15831   1.00000   0.02020
O3   0.00000   0.13831   0.00000   1.00000   0.01280
O4   0.38882   0.18394   0.08666   1.00000   0.02030
O5   0.31168   0.16259   0.48011   1.00000   0.01810
O6   0.16322   0.19105   0.76725   1.00000   0.01690
OW1   0.12651   0.00000   0.62140   0.95200   0.03010
OW2   0.39281   0.00000   0.72180   0.96600   0.02820
OW3   0.00000   0.15299   0.50000   0.91200   0.03000
HW1   0.15570   0.05520   0.67800   0.95200   0.06900
HW2   0.37760   0.06000   0.65200   0.96600   0.06700
HW3   0.04260   0.19750   0.55700   0.91200   0.08100
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 0.01270 0.01520 0.01260 0.00000 0.00190 0.00000
CaNa 0.01270 0.01520 0.01260 0.00000 0.00190 0.00000
Ca 0.00960 0.02470 0.00880 0.00000 0.00150 0.00000
AlT1 0.00690 0.00940 0.00670 0.00102 0.00009 -0.00018
SiT1 0.00690 0.00940 0.00670 0.00102 0.00009 -0.00018
AlT2 0.00800 0.00760 0.00750 -0.00156 0.00091 -0.00033
SiT2 0.00800 0.00760 0.00750 -0.00156 0.00091 -0.00033
AlT3 0.00780 0.00740 0.00570 -0.00090 0.00000 0.00000
SiT3 0.00780 0.00740 0.00570 -0.00090 0.00000 0.00000
O1 0.01030 0.00990 0.01460 0.00000 0.00090 0.00000
O2 0.01330 0.02910 0.01810 -0.00300 0.00000 -0.00220
O3 0.01020 0.01240 0.01580 0.00000 -0.00020 0.00000
O4 0.02660 0.01480 0.01940 0.00270 -0.00180 0.00160
O5 0.01820 0.02250 0.01360 0.00480 0.00060 0.00170
O6 0.02070 0.01690 0.01320 -0.00610 0.00120 -0.00070
OW1 0.03430 0.01110 0.04490 0.00000 -0.01400 0.00000
OW2 0.03550 0.02760 0.02160 0.00000 -0.01370 0.00000
OW3 0.02270 0.02790 0.03950 0.00000 -0.01620 0.00000