#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000849.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_9000849
loop_
_publ_author_name
'Mellini, M.'
'Merlino, S.'
_publ_section_title
;
 The crystal structure of cascandite, CaScSi3O8(OH)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              604
_journal_page_last               609
_journal_volume                  67
_journal_year                    1982
_chemical_formula_sum            'Ca H2 O9 Sc Si3'
_chemical_name_mineral           Cascandite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                98.91
_cell_angle_beta                 102.63
_cell_angle_gamma                84.17
_cell_formula_units_Z            4
_cell_length_a                   9.791
_cell_length_b                   10.420
_cell_length_c                   7.076
_cell_volume                     694.221
_database_code_amcsd             0000868
_exptl_crystal_density_diffrn    3.017
_cod_original_formula_sum        'Ca Sc Si3 O9 H2'
_cod_database_code               9000849
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.00270 0.66290 0.91280 Ca 0
Sc -0.00190 0.64210 0.40620 Sc 0
Si1 0.21630 0.04020 0.08860 Si 0
Si2 0.21020 0.06660 0.52290 Si 0
Si3 0.20550 0.83660 0.73990 Si 0
O1 0.11600 0.44900 0.87290 O 0
O2 0.11760 0.44620 0.42030 O 0
O3 0.12790 0.69300 0.24160 O 0
O4 0.12950 0.15680 -0.02620 O 0
O5 0.14790 0.20060 0.62910 O 0
O6 0.11130 0.71390 0.67360 O 0
O7 0.15710 0.05380 0.28710 O 0
O8 0.15070 0.94580 0.59400 O 0
O-H9 0.18150 0.89810 0.96010 O 1
H 0.13000 0.18000 0.86000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:49+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:51+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH9' -> 'O-H9'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000868
