#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009615.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_9009615
loop_
_publ_author_name
'Moore, P. B.'
'Shen, J.'
_publ_section_title
;
 Crystal structure of steenstrupine: A rod structure of unusual complexity
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              47
_journal_page_last               67
_journal_volume                  31
_journal_year                    1983
_chemical_compound_source        'Tunugdliarfik, South Greenland'
_chemical_formula_sum
'Ca0.52 Ce3.9 Fe2 H10 La2.1 Mn2 Na13.48 O68.2 P5.44 Si13.38 Zr'
_chemical_name_mineral           Steenstrupine-(Ce)
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.460
_cell_length_b                   10.460
_cell_length_c                   45.479
_cell_volume                     4309.282
_database_code_amcsd             0015693
_exptl_crystal_density_diffrn    3.615
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum
'Na13.48 Ca.52 (Ce3.9 La2.1) Mn2 Fe2 Zr Si13.38 P5.44 O68.2 H10'
_cod_database_code               9009615
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.27420 0.13710 0.43750 1.00000 ? Na 0
Na2 0.33300 0.16650 0.28840 1.00000 ? Na 0
Na3 0.00000 0.00000 0.07020 0.74000 ? Na 0
Ca3 0.00000 0.00000 0.07020 0.26000 ? Ca 0
Ce4 0.13110 0.26220 0.18329 0.65000 ? Ce 0
La4 0.13110 0.26220 0.18329 0.35000 ? La 0
Mn5 0.00000 0.00000 0.31370 1.00000 ? Mn 0
Fe6 0.00000 0.00000 0.24500 1.00000 ? Fe 0
Zr7 0.00000 0.00000 0.00000 1.00000 ? Zr 0
Si1 0.15800 0.31600 0.39940 1.00000 ? Si 0
Si2 0.29660 0.14830 0.36390 1.00000 ? Si 0
Si3 0.36000 0.18000 0.21290 0.23000 ? Si 0
P3 0.36000 0.18000 0.21290 0.77000 ? P 0
P4 0.00000 0.00000 0.49410 0.41000 0.01039 P 0
O1 0.43880 0.21940 0.24160 1.00000 ? O 0
O2 0.18440 0.09220 0.21540 1.00000 ? O 0
O3 0.39670 0.32270 0.19500 1.00000 ? O 0
O4 0.13690 0.27380 0.43340 1.00000 ? O 0
O5 0.24480 0.48960 0.39200 1.00000 ? O 0
O6 0.25210 0.25010 0.38380 1.00000 ? O 0
O7 0.21800 0.10900 0.33400 1.00000 ? O 0
O8 0.47580 0.23790 0.36350 1.00000 ? O 0
O9 0.00000 0.00000 0.45860 0.41000 0.08612 O 0
O10 0.13800 0.15280 0.49690 0.20500 ? O 0
O-H 0.00000 0.00000 0.16550 1.00000 ? O 1
Wat 0.33333 0.16667 0.66670 0.73000 0.02520 O 2
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
;
2023-05-21T08:53:33+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
;
2024-08-02T12:21:21+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015693
