#------------------------------------------------------------------------------
#$Date: 2024-08-03 12:19:43 +0200 (Sat 03 de Aug de 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/93/9009300.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_9009300
loop_
_publ_author_name
'Hess, H.'
_publ_section_title
;
 Die kristallstruktur des chlorotils, SECu6(AsO4)3(OH)6*3H2O
 (SE = seltene erdmetalle)
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              385
_journal_page_last               392
_journal_volume                  1983
_journal_year                    1983
_chemical_compound_source
'Clara mine, Black Forest, Baden-Wurttemberg, Germany'
_chemical_formula_sum            'As3 Ce0.707 Cu6 H18 O21'
_chemical_name_mineral           Agardite-(Ce)
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.605
_cell_length_b                   13.605
_cell_length_c                   5.917
_cell_volume                     948.482
_database_code_amcsd             0014774
_exptl_crystal_density_diffrn    3.709
_cod_original_formula_sum        'Ce.707 Cu6 As3 O21 H18'
_cod_database_code               9009300
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-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
Ce 0.01100 0.01100 0.00490 0.00550 0.00000 0.00000
Cu 0.02020 0.01580 0.00300 0.01310 0.00040 0.00030
As 0.01040 0.00780 0.00410 0.00430 0.00000 0.00000
O1 0.01570 0.01660 0.01020 0.00840 0.00560 0.00330
O2 0.02210 0.02090 0.00670 0.01700 0.00000 0.00000
O3 0.01810 0.01730 0.00560 0.01260 0.00000 0.00000
O-H1 0.02200 0.01620 0.00630 0.01260 0.00000 0.00000
O-H2 0.03940 0.02080 0.00600 0.02220 0.00000 0.00000
Wat 0.01310 0.01320 0.02690 -0.00290 0.00000 -0.00370
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
Ce 0.66667 0.33333 0.25000 0.70700 Ce 0
Cu 0.41091 0.31377 0.50230 1.00000 Cu 0
As 0.49393 0.14946 0.75000 1.00000 As 0
O1 0.57280 0.17920 0.51720 1.00000 O 0
O2 0.39140 0.39900 0.25000 1.00000 O 0
O3 0.41320 0.21370 0.75000 1.00000 O 0
O-H1 0.36920 0.37650 0.75000 1.00000 O 1
O-H2 0.43880 0.24320 0.25000 1.00000 O 1
Wat 0.16440 0.15510 0.46140 0.50000 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
;
2023-05-18T11:40:13+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
;
2024-08-02T12:21:16+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014774
