data_global
_chemical_name_mineral 'Clinotobermorite'
loop_
_publ_author_name
'Hoffmann C'
'Armbruster T'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 212 
_journal_year 1997
_journal_page_first 863
_journal_page_last 873
_publ_section_title
;
 Clinotobermorite, Ca5(Si3O8(OH))2*4(H2O) - Ca5(Si6O17)*5(H2O),
 a natural C-S-H(I) type cement mineral: determination of the substructure
 _cod_database_code 1000046
;
_database_code_amcsd 0011075
_chemical_compound_source 'Wessels mine, Kalahari manganese field, South Africa'
_chemical_formula_sum 'Ca2.5 Si3 O9'
_cell_length_a 5.593
_cell_length_b 3.645
_cell_length_c 22.45599
_cell_angle_alpha 90
_cell_angle_beta 96.97
_cell_angle_gamma 90
_cell_volume 454.415
_exptl_crystal_density_diffrn      2.400
_symmetry_space_group_name_H-M 'I 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.52820   0.00000   0.29487   1.00000
Ca2   0.33850   0.00000   0.46320   0.25000
Si1   0.44530   0.07980   0.15732   0.50000
Si2   0.56280   0.50000   0.07108   0.50000
O2   0.23040   0.00000   0.19530   1.00000
O3   0.69570   0.00000   0.19738   1.00000
O4   0.41560   0.50000   0.13130   0.50000
O5   0.50000   0.50000   0.00000   1.00000
O6   0.84100   0.50000   0.09250   0.50000
O7   0.92100   0.50000   0.09500   0.50000
O8   0.49500   0.50000   0.48050   0.50000
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
Ca1 0.01730 0.01250 0.02830 0.00000 0.00799 0.00000
Ca2 0.02340 0.05700 0.02130 0.00000 0.00340 0.00000
Si1 0.01240 0.01200 0.01510 -0.00160 0.00090 0.00000
Si2 0.01810 0.01520 0.01380 0.00000 0.00240 0.00000
O2 0.01520 0.01670 0.02170 0.00000 0.00460 0.00000
O3 0.01420 0.01940 0.01930 0.00000 0.00030 0.00000
O4 0.02550 0.01330 0.01840 0.00000 -0.00010 0.00000
O5 0.05200 0.04000 0.02130 0.00000 -0.00080 0.00000
O6 0.01890 0.03300 0.02500 0.00000 0.00340 0.00000
O7 0.04200 0.14000 0.04000 0.00000 -0.00300 0.00000
O8 0.03000 0.06800 0.09100 0.00000 -0.01700 0.00000