data_global
_chemical_name_mineral 'Tobermorite'
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
;
_database_code_amcsd 0006833
_chemical_formula_sum 'Ca2.5 Si3 O9 H'
_cell_length_a 11.156
_cell_length_b 7.303
_cell_length_c 9.566
_cell_angle_alpha 101.08
_cell_angle_beta 92.83
_cell_angle_gamma 89.98
_cell_volume 763.870
_exptl_crystal_density_diffrn      2.865
_symmetry_space_group_name_H-M 'C -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'
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   0.37130   0.09810  -0.10400   1.00000   0.01700
Ca2   0.49900   0.46000   0.50200   0.50000   0.03500
Ca3   0.36470   0.59660  -0.11750   1.00000   0.01700
Si1   0.38590   0.21580   0.22340   1.00000   0.01300
Si2   0.31810  -0.01930   0.43430   1.00000   0.02500
Si3   0.38830   0.64160   0.21730   1.00000   0.01500
O1   0.39000   0.15000   0.37700   1.00000   0.03000
O11   0.39000  -0.20900   0.37100   1.00000   0.02400
O2   0.49900   0.66300   0.12100   1.00000   0.02400
O21   0.50200   0.15200   0.13600   1.00000   0.01800
O3   0.26800   0.64900   0.11800   1.00000   0.01300
O31   0.26700   0.16300   0.13300   1.00000   0.01800
O4   0.40300   0.44100   0.27700   1.00000   0.02200
O6   0.17900  -0.04000   0.38400   1.00000   0.04100
O-H6   0.15200   0.48800   0.39000   1.00000   0.05000