#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/75/9017583.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_9017583
loop_
_publ_author_name
'Mills, S. J.'
'Nestola, F.'
_publ_section_title
;
 Elasticity and high-pressure structure of arsenoflorencite-(La):
 insights into the high-pressure behaviour of the alunite supergroup
 note: P = 7.4 GPa
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              975
_journal_page_last               985
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Grupendity Lake cirque, Komi Republic, Russia'
_chemical_formula_sum            'Al2.85 As1.86 Fe0.15 H6 La O14 P0.14'
_chemical_name_mineral           Arsenoflorencite-(La)
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_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                   6.9280
_cell_length_b                   6.9280
_cell_length_c                   16.1770
_cell_volume                     672.426
_database_code_amcsd             0019921
_diffrn_ambient_pressure         7.4e+06
_exptl_crystal_density_diffrn    4.430
_cod_data_source_file            inputs/fixed/downloads/18/18466.cif
_cod_data_source_block           18466
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'La (Al2.85 Fe.15) (As1.86 P.14) O14 H6'
_cod_database_code               9017583
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La 0.04100 0.04100 0.00300 0.02030 0.00000 0.00000
Al 0.04000 0.02500 0.00200 0.01300 -0.00200 -0.00400
Fe 0.04000 0.02500 0.00200 0.01300 -0.00200 -0.00400
As 0.03100 0.03100 0.01000 0.01550 0.00000 0.00000
P 0.03100 0.03100 0.01000 0.01550 0.00000 0.00000
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
La 0.00000 0.00000 0.00000 1.00000 0.02800 La 0
Al 0.50000 0.00000 0.50000 0.95000 0.02400 Al 0
Fe 0.50000 0.00000 0.50000 0.05000 0.02400 Fe 0
As 0.00000 0.00000 0.31690 0.93000 0.02400 As 0
P 0.00000 0.00000 0.31690 0.07000 0.02400 P 0
O1 0.00000 0.00000 0.57900 1.00000 0.03200 O 0
O2 0.20740 -0.20740 -0.05400 1.00000 0.03200 O 0
O-H3 0.12800 -0.12800 0.14030 1.00000 0.01800 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
;
2023-05-10T18:58:20+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 0019921
