#------------------------------------------------------------------------------
#$Date: 2010-04-10 19:37:29 +0100 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: svn://www.crystallography.net/cod/cif/9/9010973.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_9010973
loop_
_publ_author_name
'Heller, L.'
_publ_section_title
;
 The structure of dicalcium silicate alpha-hydrate
 Locality: synthetic Ca2SiO3OHOH
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              724
_journal_page_last               728
_journal_volume                  5
_journal_year                    1952
_chemical_formula_sum            'Ca2 O5 Si'
_chemical_name_mineral           Poldervaartite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.34
_cell_length_b                   9.22
_cell_length_c                   10.61
_cell_volume                     913.678
_exptl_crystal_density_diffrn    2.737
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8689'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Si O5'
_cod_database_code               9010973
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.45200 0.64000 0.75400
Ca2 0.38500 0.02200 0.43000
Si1 0.75400 0.30400 0.97500
O1 0.43900 0.35800 0.66200
O2 0.59500 0.33600 0.92800
O3 0.80900 0.17400 0.88600
O4 0.86500 0.43400 0.96600
O5 0.73900 0.27100 0.12400