#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007428
loop_
_publ_author_name
'Megaw H D'
_publ_section_title
;
 The structure of afwillite, Ca3(SiO3OH)2*2H2O
 Locality: Scawt Hill, Northern Ireland
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              477
_journal_page_last               491
_journal_volume                  5
_journal_year                    1952
_chemical_formula_sum            'Ca3 H6 O10 Si2'
_[local]_cod_chemical_formula_sum_orig 'Ca3 Si2 O10 H6'
_chemical_name_mineral           Afwillite
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 134.80
_cell_angle_gamma                90
_cell_length_a                   16.27
_cell_length_b                   5.632
_cell_length_c                   13.23
_cell_volume                     860.213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+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_U_iso_or_equiv
Ca1 0.19680 0.03480 0.29200 0.01773
Ca2 0.80120 0.04850 0.20930 0.01773
Ca3 0.50370 0.03620 0.02880 0.01773
Si1 0.11750 0.04420 0.00070 0.01773
Si2 0.86920 0.97530 0.99820 0.01773
O1 0.99180 0.91520 0.34100 0.01773
O-H2 0.99920 0.90450 0.15380 0.01773
O3 0.78370 0.96950 0.02070 0.01773
O-H4 0.21580 0.05450 0.98880 0.01773
O5 0.33120 0.73520 0.39050 0.01773
O6 0.36300 0.28200 0.43330 0.01773
O7 0.14730 0.26670 0.09830 0.01773
O8 0.13180 0.81250 0.07780 0.01773
Wat9 0.56300 0.97950 0.25830 0.01773
Wat10 0.41200 0.96930 0.26470 0.01773
_cod_database_code 9007428