#------------------------------------------------------------------------------
#$Date: 2024-08-08 10:42:31 +0300 (Thu, 08 Aug 2024) $
#$Revision: 294052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015554.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_9015554
loop_
_publ_author_name
'Mills, S. J.'
'Kartashov, P. M.'
'Kampf, A. R.'
'Konev, A. A.'
'Koneva, A. A.'
'Raudsepp, M.'
_publ_section_title
;
 Cordylite-(La), a new mineral species in fenite from the Biraya Fe-REE
 deposit, Irkutsk, Russia
 Note: crystal 1
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1281
_journal_page_last               1290
_journal_paper_doi               10.3749/canmin.50.5.1281
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        'Biraya Fe-REE deposit, Irkutsk, Russia'
_chemical_formula_sum
'C4 H0.03 Ba Ca0.39 Ce0.66 F0.89 La0.78 Na0.61 Nd0.08 O12.03 Pr0.02 Sr0.44'
_chemical_name_mineral           Cordylite-(La)
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.1182
_cell_length_b                   5.1182
_cell_length_c                   23.1785
_cell_volume                     525.836
_database_code_amcsd             0019703
_exptl_crystal_density_diffrn    4.283
_cod_original_formula_sum
'Ba La.78 Ce.66 Sr.44 Nd.08 Pr.02 (Na.61 Ca.39) F.89 O12.03 C4 H.03'
_cod_database_code               9015554
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba 0.00000 0.00000 0.00000 1.00000 0.01400 Ba 0
La 0.33333 0.66667 0.35485 0.39000 0.00990 La 0
Ce 0.33333 0.66667 0.35485 0.33000 0.00990 Ce 0
Sr 0.33333 0.66667 0.35485 0.22000 0.00990 Sr 0
Nd 0.33333 0.66667 0.35485 0.04000 0.00990 Nd 0
Pr 0.33333 0.66667 0.35485 0.01000 0.00990 Pr 0
Na 0.33333 0.66667 0.75000 0.61000 0.01900 Na 0
Ca 0.33333 0.66667 0.75000 0.39000 0.01900 Ca 0
F 0.33333 0.66667 0.25000 0.89000 0.04000 F 0
O-H 0.33333 0.66667 0.25000 0.03000 0.04000 O 1
C1 0.00000 0.00000 0.67880 1.00000 0.01190 C 0
C2 0.66667 0.33333 0.43410 1.00000 0.01050 C 0
O1 0.14410 0.28820 0.82290 1.00000 0.01620 O 0
O2 0.52260 0.04520 0.43493 1.00000 0.02010 O 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
;
2023-05-10T18:56:09+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 0019703
