#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/18/9011876.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_9011876
loop_
_publ_author_name
'Kuznetsova, T. P.'
'Nevskii, N. N.'
'Ilyukhin, V. V.'
'Belov, N. V.'
_publ_section_title
;Refinement of the crystal structure of calcium chondrodite
 Ca5[SiO4]2(OH)2=Ca(OH)2*2Ca2SiO4 Locality: synthetic
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              91
_journal_page_last               92
_journal_volume                  25
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca5 H2 O10 Si2'
_chemical_name_mineral           Reinhardbraunsite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                108.32
_cell_formula_units_Z            2
_cell_length_a                   8.9207
_cell_length_b                   11.4481
_cell_length_c                   5.0759
_cell_volume                     492.103
_database_code_amcsd             0015581
_exptl_crystal_density_diffrn    2.825
_cod_original_formula_sum        'Ca5 Si2 O10 H2'
_cod_database_code               9011876
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
-x,-y,-z
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 0.00552 0.00670 0.00467 0.00051 -0.00311 -0.00157
Ca2 0.00552 0.00521 0.00718 0.00429 -0.00115 0.00148
Ca3 0.00549 0.00730 0.00710 0.00485 0.00268 0.00008
Si1 0.00389 0.00539 0.00277 0.00345 0.00017 0.00045
O1 0.00894 0.00694 0.00752 0.00681 -0.00063 -0.00042
O2 0.00603 0.00880 0.00919 0.00760 0.00000 0.00215
O3 0.00538 0.00682 0.01017 0.00149 0.00166 0.00089
O4 0.00865 0.00945 0.00590 0.00499 0.00052 0.00190
OH5 0.01333 0.02286 0.04294 0.05852 0.08972 0.04555
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.00000 0.00000 0.00000 Ca 0
Ca2 0.18750 0.33010 0.00040 Ca 0
Ca3 0.41850 0.11950 -0.01000 Ca 0
Si1 0.20060 0.14520 0.42590 Si 0
O1 0.20650 0.01560 0.29460 O 0
O2 0.04420 0.16990 0.29610 O 0
O3 0.35340 0.25240 0.29840 O 0
O4 0.19960 0.14640 0.74500 O 0
O-H5 0.40060 0.44220 0.74480 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:53:33+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015581
