data_global
_chemical_name_mineral 'Clinotobermorite'
loop_
_publ_author_name
'Merlino S'
'Bonaccorsi E'
'Armbruster T'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 12 
_journal_year 2000
_journal_page_first 411
_journal_page_last 429
_publ_section_title
;
 The real structure of clinotobermorite and tobermorite 9 A:
 OD character, polytypes, and structural relationships
 Sample: MDO2 data collected at Bern
;
_database_code_amcsd 0006831
_chemical_formula_sum 'Ca5 Si6 O22 H10'
_cell_length_a 11.273
_cell_length_b 7.350
_cell_length_c 11.498
_cell_angle_alpha 99.17
_cell_angle_beta 97.19
_cell_angle_gamma 89.97
_cell_volume 932.930
_exptl_crystal_density_diffrn      2.602
_symmetry_space_group_name_H-M 'C 1'
loop_
_space_group_symop_operation_xyz
  '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_U_iso_or_equiv
Ca1   0.36170   0.10760   0.92330   0.00290
Ca1A  -0.36430  -0.10440  -0.91490   0.00290
Ca3   0.87090   0.09880   0.89760   0.00250
Ca3A  -0.86940  -0.10100  -0.90560   0.00250
Ca2   0.31180  -0.01900   0.42730   0.02600
Si1   0.89330   0.20670   0.18290   0.00160
Si1A  -0.89260  -0.20730  -0.18410   0.00160
Si2   0.99690  -0.03810   0.35770   0.00660
Si2A  -0.99380   0.03760  -0.35860   0.00660
Si3   0.89490  -0.37230   0.18770   0.00510
Si3A  -0.89620   0.37020  -0.18720   0.00510
O1   0.91300   0.12500   0.31100   0.00900
O1A  -0.91400  -0.12200  -0.30600   0.00900
O11   0.91400  -0.22100   0.31400   0.01200
O11A  -0.91600   0.23000  -0.31200   0.01200
O2   0.77000  -0.34900   0.11000   0.00400
O2A  -0.76900   0.34600  -0.11400   0.00400
O21   0.76400   0.15300   0.11000   0.00700
O21A  -0.76900  -0.14800  -0.10500   0.00700
O3   0.00300  -0.35100   0.11300   0.00500
O3A   0.00100   0.35800  -0.10600   0.00500
O31   0.00200   0.15400   0.09900   0.00500
O31A   0.00400  -0.16100  -0.10400   0.00500
O4   0.89100   0.42900   0.23600   0.00800
O4A  -0.89500  -0.43200  -0.23700   0.00800
O5   0.00900  -0.00500   0.49800   0.01700
Wat5   0.50800   0.00900   0.50800   0.02600
O6   0.12200  -0.04100   0.31000   0.01000
O6A  -0.12800   0.04600  -0.32000   0.01000
Wat6  -0.33500  -0.06300  -0.69100   0.07200
Wat6A   0.33500   0.04100   0.69500   0.07200
Wat7   0.25800  -0.23100   0.54200   0.04500
Wat8   0.26200   0.25000   0.53200   0.05700