#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000692.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_9000692
loop_
_publ_author_name
'Mazzi, F.'
'Ungaretti, L.'
'Dal Negro, A.'
'Petersen, O. V.'
'Ronsbo, J. G.'
_publ_section_title
;
 The crystal structure of semenovite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              202
_journal_page_last               210
_journal_volume                  64
_journal_year                    1979
_chemical_formula_sum
'Be3 Ca1.3 Ce F2 Fe0.25 H2 Mn0.25 Na3.4 O22 Si7'
_chemical_name_mineral           Semenovite-(Ce)
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2'
_symmetry_space_group_name_H-M   'P m n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.879
_cell_length_b                   13.835
_cell_length_c                   9.942
_cell_volume                     1909.023
_database_code_amcsd             0000705
_exptl_crystal_density_diffrn    3.179
_cod_original_formula_sum
'Ce Na3.4 Fe.25 Mn.25 Ca1.3 Si7 Be3 O22 F2 H2'
_cod_database_code               9000692
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,y,z
x,-y,-z
-x,-y,-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
Ce1 0.13900 0.00000 0.00000 0.80000 Ce 0
Na1 0.13900 0.00000 0.00000 0.14000 Na 0
Na2 0.13490 0.00000 0.50000 0.56000 Na 0
Ce2 0.13490 0.00000 0.50000 0.20000 Ce 0
Fe3 0.50000 0.00000 0.50000 0.40000 Fe 0
Mn3 0.50000 0.00000 0.50000 0.40000 Mn 0
Fe4 0.50000 0.00000 0.00000 0.10000 Fe 0
Mn4 0.50000 0.00000 0.00000 0.10000 Mn 0
Ca5 0.13850 0.20970 0.01280 0.52000 Ca 0
Na5 0.13850 0.20970 0.01280 0.48000 Na 0
Na6 0.14310 0.30600 0.50530 0.87000 Na 0
Ca6 0.14310 0.30600 0.50530 0.13000 Ca 0
Si1 0.33730 -0.00440 0.25320 1.00000 Si 0
Si2 0.20450 0.15090 0.27890 0.80000 Si 0
Be2 0.20450 0.15090 0.27890 0.20000 Be 0
Be3 0.20430 0.15470 0.77690 0.80000 Be 0
Si3 0.20430 0.15470 0.77690 0.20000 Si 0
Si4 0.50000 0.12970 0.23640 0.80000 Si 0
Be4 0.50000 0.12970 0.23640 0.20000 Be 0
Be5 0.50000 0.13880 0.72890 0.80000 Be 0
Si5 0.50000 0.13880 0.72890 0.20000 Si 0
Si6 0.00000 0.14930 0.23500 1.00000 Si 0
Si7 0.00000 0.15130 0.74660 1.00000 Si 0
O1 0.24900 0.24730 0.33930 1.00000 O 0
O2 0.26680 0.06270 0.34730 1.00000 O 0
O3 0.27030 0.06490 0.84770 1.00000 O 0
O4 0.40610 0.07370 0.17130 1.00000 O 0
O5 0.40650 0.07420 0.65670 1.00000 O 0
O6 0.09400 0.13790 0.33750 1.00000 O 0
O7 0.09630 0.13950 0.83930 1.00000 O 0
O8 0.20230 0.14490 0.11720 1.00000 O 0
F9 0.20660 0.15470 0.62080 1.00000 F 0
O10 0.50000 0.23970 0.16990 1.00000 O 0
O11 0.50000 0.24500 0.66480 1.00000 O 0
O12 0.50000 0.13280 0.39340 1.00000 O 0
O-H13 0.50000 0.13610 0.88570 1.00000 O 1
O14 0.00000 0.06190 0.12340 1.00000 O 0
O-H15 0.00000 0.07560 0.62090 1.00000 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
;
2023-05-10T18:46:37+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
;
2024-08-02T12:19:47+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH13' -> 'O-H13'
'OH15' -> 'O-H15'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000705
