data_global
_chemical_name_mineral 'Levyne-Ca'
loop_
_publ_author_name
'Sacerdoti M'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1996 
_journal_year 1996
_journal_page_first 114
_journal_page_last 124
_publ_section_title
;
 New refinements of the crystal structure of levyne using twinned crystals
 Sample: 22
;
_database_code_amcsd 0014885
_chemical_compound_source 'Dunseverick, Atrum, Northern Ireland'
_chemical_formula_sum 'Ca1.66 Na1.36 (Al6.268 Si11.732) O52.38 H32.76'
_cell_length_a 13.409
_cell_length_b 13.409
_cell_length_c 22.6429
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3525.782
_exptl_crystal_density_diffrn      2.073
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
Ca1   0.00000   0.00000   0.14150   0.83000   0.02620
Na3   0.00000   0.00000   0.41950   0.52000   0.10400
Na5   0.00000   0.00000   0.50000   0.32000   0.06500
AlT1   0.00050   0.23060   0.07060   0.34820   0.01180
SiT1   0.00050   0.23060   0.07060   0.65180   0.01180
AlT2   0.23880   0.00000   0.50000   0.34820   0.00930
SiT2   0.23880   0.00000   0.50000   0.65180   0.00930
O1   0.03550   0.35070   0.10710   1.00000   0.02340
O2   0.09120   0.18250   0.08480   1.00000   0.02460
O3   0.12890   0.25780  -0.09280   1.00000   0.02380
O4   0.25920   0.00000   0.00000   1.00000   0.02460
O5   0.22170   0.44350   0.17980   1.00000   0.02590
Wat1   0.15280   0.07640   0.21340   1.00000   0.05900
Wat2   0.13210   0.26420   0.26850   0.55000   0.08500
Wat3   0.16920   0.08460   0.33500   0.36000   0.07800
Wat6   0.15210   0.30410   0.35830   0.34000   0.10900
Wat7   0.14500   0.16170   0.31930   0.24000   0.15800
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
Ca1 0.02710 0.02710 0.02440 0.01350 0.00000 0.00000
AlT1 0.01060 0.01220 0.01140 0.00490 -0.00100 -0.00150
SiT1 0.01060 0.01220 0.01140 0.00490 -0.00100 -0.00150
AlT2 0.00750 0.00840 0.01240 0.00420 0.00080 0.00170
SiT2 0.00750 0.00840 0.01240 0.00420 0.00080 0.00170
O1 0.03180 0.01820 0.02120 0.01330 -0.00450 -0.00640
O2 0.02530 0.02980 0.02020 0.01490 -0.00010 -0.00030
O3 0.01710 0.03970 0.02220 0.01980 0.00190 0.00380
O4 0.02490 0.03350 0.01820 0.01680 0.00070 0.00150
O5 0.01940 0.03600 0.02790 0.01800 -0.00160 -0.00320