data_global
_chemical_name_mineral 'Haineaultite'
loop_
_publ_author_name
'McDonald A M'
'Chao G Y'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 42 
_journal_year 2004
_journal_page_first 769
_journal_page_last 780
_publ_section_title
;
 Haineaultite, a new hydrated sodium calcium titanosilicate from
 Mont Saint-Hilaire, Quebec: Description, structure determination and genetic implications
;
_database_code_amcsd 0005938
_chemical_compound_source 'Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum 'Na2.52 Ca.25 Ti.925 Nb.2 Si6 O18.49 H5.48'
_cell_length_a 7.204
_cell_length_b 23.155
_cell_length_c 6.953
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1159.820
_exptl_crystal_density_diffrn      1.720
_symmetry_space_group_name_H-M 'C 2 2 2'
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
Na  -0.00200   0.13780   0.28530   0.63000   0.02800
Ca   0.25000   0.25000  -0.01100   0.12500   0.03500
Ti1   0.75000   0.75000   0.49820   0.40000   0.01400
Nb1   0.75000   0.75000   0.49820   0.10000   0.01400
Ti2   0.00000   0.00000   0.50000   0.12500   0.03400
Si1   0.00130   0.33863   0.22960   1.00000   0.01050
Si2   0.09610   0.43539   0.49500   0.50000   0.01220
O1   0.18600   0.30640   0.30400   1.00000   0.02500
O2   0.01400   0.40440   0.31030   1.00000   0.02600
O3   0.00000   0.34590   0.00000   0.50000   0.02800
O4   0.00000   0.50000   0.50000   0.25000   0.02100
O5  -0.18500   0.30610   0.29100   1.00000   0.02800
O6   0.50000   0.71970   0.50000   0.50000   0.01500
O-H7   0.00000   0.19930   0.00000   0.50000   0.08400
O-H8   0.31600   0.43720   0.47100   0.50000   0.03300
Wat9  -0.06900   0.50000   0.00000   0.50000   0.21000
Wat10   0.00000   0.00000   0.21800   0.12000   0.03000
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 0.00500 0.02400 0.05400 0.01400 -0.01200 -0.01600
Ca 0.03900 0.05300 0.01800 0.01600 0.00000 0.00000
Ti1 0.02200 0.01270 0.01010 0.00880 0.00000 0.00000
Nb1 0.02200 0.01270 0.01010 0.00880 0.00000 0.00000
Ti2 0.01400 0.00900 0.09000 0.00000 0.00000 0.00000
Si1 0.01350 0.01190 0.00680 0.00000 -0.00100 0.00010
Si2 0.01200 0.00790 0.01700 -0.00130 0.00600 -0.00200
O1 0.00500 0.04400 0.02700 0.00800 0.00100 0.01600
O2 0.04600 0.01400 0.01900 -0.00900 0.00300 -0.00700
O3 0.05000 0.02800 0.00800 0.00000 0.01000 0.00000
O4 0.02600 0.00600 0.03100 0.00000 0.00000 0.00000
O5 0.02400 0.02300 0.03900 -0.00200 -0.00500 0.02800
O6 0.00800 0.01400 0.02300 0.00000 -0.00700 0.00000
O-H7 0.12400 0.06900 0.06100 0.00000 -0.02000 0.00000
O-H8 0.01300 0.01800 0.06000 -0.00200 0.00400 -0.00600
Wat9 0.28000 0.22000 0.14000 0.00000 0.00000 0.13000
Wat10 0.03000 0.02000 0.06000 0.02000 0.00000 0.00000