#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/82/9008260.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_9008260
loop_
_publ_author_name
'Venetopoulos, C. C.'
'Rentzeperis, P. J.'
_publ_section_title
;
 Redetermination of the crystal structure of clinohedrite, CaZnSiO4*H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              377
_journal_page_last               392
_journal_volume                  144
_journal_year                    1976
_chemical_formula_sum            'Ca H2 O5 Si Zn'
_chemical_name_mineral           Clinohedrite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.26
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.090
_cell_length_b                   15.829
_cell_length_c                   5.386
_cell_volume                     422.379
_database_code_amcsd             0010788
_exptl_crystal_density_diffrn    3.390
_cod_original_formula_sum        'Ca Zn Si O5 H2'
_cod_database_code               9008260
loop_
_space_group_symop_operation_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_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
Ca 0.00280 0.00270 0.00260 0.00000 0.00050 0.00000
Zn 0.00280 0.00210 0.00330 0.00000 -0.00050 0.00000
Si 0.00040 0.00100 0.00130 0.00000 0.00050 0.00000
O1 0.00400 0.00530 0.00450 0.00000 0.00150 0.00000
O2 0.00870 0.00450 0.00220 0.00000 -0.00100 0.00000
O3 0.00550 0.00240 0.00460 0.00000 0.00350 0.00000
Oh1 0.00670 0.00770 0.01120 0.00000 0.00320 0.00000
Oh2 0.00030 0.00480 0.00600 0.00000 0.00040 0.00000
H1 0.00840 0.00840 0.00840 0.00000 0.00190 0.00000
H2 0.00840 0.00840 0.00840 0.00000 0.00190 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.34800 0.57240 0.63840 0.00279 Ca 0
Zn 0.00000 0.24928 0.00000 0.00279 Zn 0
Si 0.01390 0.36180 0.51830 0.00076 Si 0
O1 0.14100 0.29340 0.34760 0.00494 O 0
O2 0.12790 0.34060 0.81550 0.00507 O 0
O3 0.10670 0.54590 0.94790 0.00405 O 0
O-h1 0.14150 0.95910 0.85640 0.00887 O 0
O-h2 0.18760 0.14430 0.94890 0.00367 O 0
H1 0.18600 0.91600 0.72500 0.00836 H 0
H2 0.32000 0.98600 0.94200 0.00836 H 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:42:26+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 0010788
