#------------------------------------------------------------------------------
#$Date: 2023-12-31 03:06:59 +0200 (Sun, 31 Dec 2023) $
#$Revision: 288571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009451.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_9009451
loop_
_publ_author_name
'Allmann, R.'
'Donnay, G.'
_publ_section_title
;
 The crystal structure of julgoldite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              271
_journal_page_last               281
_journal_paper_doi               10.1180/minmag.1973.039.303.03
_journal_volume                  39
_journal_year                    1973
_chemical_compound_source        'Langban, Sweden'
_chemical_formula_sum            'Ca2 Fe3 H2 O14 Si3'
_chemical_name_mineral           Julgoldite-(Fe3+)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.60
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.922
_cell_length_b                   6.081
_cell_length_c                   19.432
_cell_volume                     1045.016
_exptl_crystal_density_diffrn    3.546
_cod_original_formula_sum        'Ca2 Fe3 Si3 O14 H2'
_cod_database_code               9009451
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-z
-x,y,-z
-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_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.25540 0.50000 0.33970 1.00000 Ca 0
Ca2 0.19630 0.50000 0.15630 1.00000 Ca 0
Fe1 0.50000 0.25000 0.25000 1.00000 Fe 0
Fe2 0.25430 0.24650 0.49550 1.00000 Fe 0
Si1 0.05060 0.00000 0.09360 1.00000 Si 0
Si2 0.16230 0.00000 0.24780 1.00000 Si 0
Si3 0.46500 0.00000 0.40130 1.00000 Si 0
O1 0.13530 0.22140 0.07550 1.00000 O 0
O2 0.25820 0.22920 0.24730 1.00000 O 0
O3 0.36740 0.21920 0.41350 1.00000 O 0
O4 0.12830 0.50000 0.44280 1.00000 O 0
O5 0.12340 0.00000 0.45560 0.50000 O 0
O-H5 0.12340 0.00000 0.45560 0.50000 O 1
O6 0.37170 0.50000 0.04530 1.00000 O 0
O7 0.37570 0.00000 0.03220 0.50000 O 0
O-H7 0.37570 0.00000 0.03220 0.50000 O 1
O8 0.03150 0.00000 0.17800 1.00000 O 0
O9 0.47280 0.50000 0.17460 1.00000 O 0
O10 0.06150 0.00000 0.31280 0.50000 O 0
O-H10 0.06150 0.00000 0.31280 0.50000 O 1
O11 0.49740 0.00000 0.18350 0.50000 O 0
O-H11 0.49740 0.00000 0.18350 0.50000 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
;
2023-05-10T18:51:44+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2 'Vaitkus, Antanas' 2023-12-31T03:05:00+02:00
;
 Changed atom site labels and corrected the y coordinate of atom site 'O7' after
 consulting the updated version of AMCSD entry 0014461.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014461
