#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014331.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014331
loop_
_publ_author_name
'Hoffmann, C.'
'Armbruster, T.'
_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
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              863
_journal_page_last               873
_journal_volume                  212
_journal_year                    1997
_chemical_compound_source
'Wessels mine, Kalahari manganese field, South Africa'
_chemical_formula_sum            'Ca2.5 O9 Si3'
_chemical_name_mineral           Clinotobermorite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.97
_cell_angle_gamma                90
_cell_length_a                   5.593
_cell_length_b                   3.645
_cell_length_c                   22.45599
_cell_formula_units_Z            2
_cell_volume                     454.415
_database_code_amcsd             0011075
_exptl_crystal_density_diffrn    2.400
_cod_original_formula_sum        'Ca2.5 Si3 O9'
_cod_database_code               9014331
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011075
