data_global
_chemical_name_mineral 'Natrolemoynite'
loop_
_publ_author_name
'McDonald A M'
'Chao G Y'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 39 
_journal_year 2001
_journal_page_first 1295
_journal_page_last 1306
_publ_section_title
;
 Natrolemoynite, a new hydrated sodiium zirconosilicate from Mont Saint-Hilaire,
 Quebec: Description and structure determination
;
_database_code_amcsd 0005740
_chemical_compound_source 'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum 'Na1.44 K.05 Ca.01 (Zr.94 Nb.04 Ti.02) Si5 O17.56 H9.12'
_cell_length_a 10.5150
_cell_length_b 16.2534
_cell_length_c 9.1029
_cell_angle_alpha 90
_cell_angle_beta 105.462
_cell_angle_gamma 90
_cell_volume 1499.421
_exptl_crystal_density_diffrn      2.465
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Na1   0.00000   0.39260   0.50000   0.44000   0.00720
K1   0.00000   0.39260   0.50000   0.05000   0.00720
Ca1   0.00000   0.39260   0.50000   0.01000   0.00720
Na2   0.18010   0.42960   0.62100   0.50000   0.00740
Zr   0.25000   0.25000   0.50000   0.94000   0.00120
Nb   0.25000   0.25000   0.50000   0.04000   0.00120
Ti   0.25000   0.25000   0.50000   0.02000   0.00120
Si1   0.26452   0.09667  -0.25035   1.00000   0.00090
Si2   0.06154   0.22752   0.74688   1.00000   0.00120
Si3   0.50000   0.16734   0.00000   1.00000   0.00100
O1   0.14330   0.14110  -0.20170   1.00000   0.00170
O2   0.13160   0.27900   0.64020   1.00000   0.00170
O3   0.22940   0.00000  -0.26120   1.00000   0.00160
O4   0.39690   0.10720  -0.11250   1.00000   0.00200
O5   0.07810   0.27610   0.90820   1.00000   0.00220
O6   0.28270   0.13180  -0.40700   1.00000   0.00200
O7   0.09070   0.20730   0.32930   1.00000   0.00220
Wat8   0.09730   0.00000  -0.61740   1.00000   0.00760
Wat9   0.17170   0.10930   0.12150   1.00000   0.00850
Wat10   0.01150   0.00000  -0.12140   1.00000   0.00940
Wat11   0.10030   0.50000   0.75563   0.56000   0.01000
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 0.00540 0.00440 0.01070 0.00000 0.00040 0.00000
K1 0.00540 0.00440 0.01070 0.00000 0.00040 0.00000
Ca1 0.00540 0.00440 0.01070 0.00000 0.00040 0.00000
Na2 0.01080 0.00550 0.00630 0.00170 0.00280 -0.00160
Zr 0.00080 0.00120 0.00150 0.00000 0.00010 0.00050
Nb 0.00080 0.00120 0.00150 0.00000 0.00010 0.00050
Ti 0.00080 0.00120 0.00150 0.00000 0.00010 0.00050
Si1 0.00080 0.00060 0.00110 0.00000 0.00010 0.00000
Si2 0.00090 0.00110 0.00150 0.00030 0.00020 -0.00010
Si3 0.00080 0.00090 0.00110 0.00000 -0.00010 0.00000
O1 0.00150 0.00130 0.00240 0.00020 0.00010 0.00020
O2 0.00160 0.00130 0.00240 0.00020 0.00070 0.00020
O3 0.00160 0.00060 0.00220 0.00000 0.00000 0.00000
O4 0.00150 0.00160 0.00220 -0.00020 -0.00040 -0.00050
O5 0.00240 0.00220 0.00200 0.00060 0.00040 -0.00070
O6 0.00260 0.00160 0.00190 0.00060 0.00100 0.00080
O7 0.00100 0.00290 0.00240 0.00000 0.00000 -0.00030
Wat8 0.00820 0.00880 0.04343 0.00000 0.00110 0.00000
Wat9 0.00920 0.01160 0.00520 0.00550 0.00280 0.00700
Wat10 0.00660 0.01540 0.00680 0.00000 0.00320 0.00000