data_global
_chemical_name_mineral 'Thomsenolite'
loop_
_publ_author_name
'Adhikesavalu D'
'Cameron T S'
'Knop O'
_journal_name_full 'Canadian Journal of Chemistry'
_journal_volume 63 
_journal_year 1985
_journal_page_first 3322
_journal_page_last 3327
_publ_section_title
;
 Thomsenolite, NaCaAlF6*H2O: hydrogen bonding and comparison with pachnolite
;
_database_code_amcsd 0012167
_chemical_formula_sum 'Na Ca Al F6 O H2'
_cell_length_a 5.563
_cell_length_b 5.541
_cell_length_c 16.1150
_cell_angle_alpha 90
_cell_angle_beta 96.35
_cell_angle_gamma 90
_cell_volume 493.691
_exptl_crystal_density_diffrn      2.988
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,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
Na1   0.25450   0.14540   0.24840
Ca1   0.18940   0.67450   0.09900
Al1   0.71770   0.17960   0.13910
F1   0.54960   0.46430   0.12670
F2   0.98800   0.36510   0.15630
F3   0.44080   0.01020   0.12730
F4   0.90390  -0.08340   0.15760
F5   0.68730   0.19850   0.24970
F6   0.73570   0.16680   0.02940
Ow1   0.80080   0.65990   0.00590
H1   0.73500   0.62200   0.05830
H2   0.74900   0.82160  -0.01270
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
Na1 0.01530 0.01930 0.01360 0.00570 0.00110 0.00140
Ca1 0.00420 0.00530 0.00740 -0.00040 -0.00050 0.00020
Al1 0.00450 0.00360 0.00680 0.00010 -0.00140 0.00060
F1 0.00790 0.00820 0.01440 0.00440 -0.00100 -0.00030
F2 0.00580 0.00970 0.01400 -0.00420 -0.00100 0.00210
F3 0.00840 0.01140 0.01450 -0.00620 0.00140 -0.00120
F4 0.00960 0.00760 0.01340 0.00470 0.00140 0.00080
F5 0.00820 0.01450 0.00820 0.00100 -0.00040 -0.00010
F6 0.01210 0.00880 0.00990 -0.00230 0.00030 0.00100
Ow1 0.00940 0.00780 0.01360 0.00130 0.00020 0.00130