data_9002246
_chemical_name 'Tobermorite'
loop_
_publ_author_name
'Merlino S'
'Bonaccorsi E'
'Armbruster T'
_journal_name_full "American Mineralogist"
_journal_volume 84
_journal_year 1999
_journal_page_first 1613
_journal_page_last 1621
_publ_section_title
;
 Tobermorites: Their real structure and order-disorder (OD) character
 Sample: 11 Angstrom
;
_chemical_formula_sum 'Si3 O11 Ca2 H6'
_cell_length_a 6.735
_cell_length_b 7.385
_cell_length_c 22.487
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 123.25
_cell_volume 935.351
_symmetry_space_group_name_H-M 'B 1 1 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,y,1/2+z'
  'x,y,-z'
  '1/2+x,y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Si1   0.75810   0.38620   0.15738   0.00540
Si2   0.90870   0.75310   0.07116   0.00860
Si3   0.75920   0.96970   0.15773   0.00560
O1   0.77100   0.50590   0.09420   0.01400
O2   0.75900   0.17800   0.13270   0.01270
O3   0.98500   0.53690   0.19820   0.00900
O4   0.51900   0.30630   0.19420   0.01200
O5   0.89400   0.74600   0.00000   0.01700
O-H6   0.18800   0.89300   0.09400   0.01800
Wat6   0.27000   0.43400   0.09390   0.04500
O7   0.77000   0.86000   0.09510   0.01500
O8   0.52300   0.81100   0.19510   0.01100
O9   0.98700   0.04590   0.19850   0.01000
Ca1   0.26510   0.43280   0.20557   0.00850
Ca3   0.74990   0.92280   0.29348   0.00740
Wat1   0.42700   0.21900   0.00000   0.14000
Wat2   0.87900   0.23700   0.00000   0.06100
Wat3   0.42200   0.80000   0.00000   0.13000