#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017608.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_9017608
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Housley, R. M.'
'Rossman, G. R.'
'Nash, B. P.'
'Dini, M.'
'Jenkins, R. A.'
_publ_section_title
;
 Joteite, Ca2CuAl[AsO4][AsO3(OH)]2(OH)2*5H2O, a new arsenate
 with a sheet structure and unconnected acid arsenate groups
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2811
_journal_page_last               2823
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source
'Jote mine, Tierra Amarilla, Copiapo Province, Atacama, Chile'
_chemical_formula_sum            'Al As3 Ca2 Cu H14 O19'
_chemical_name_mineral           Joteite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.572
_cell_angle_beta                 78.480
_cell_angle_gamma                78.697
_cell_formula_units_Z            2
_cell_length_a                   6.0530
_cell_length_b                   10.2329
_cell_length_c                   12.9112
_cell_volume                     768.403
_database_code_amcsd             0019980
_exptl_crystal_density_diffrn    3.084
_cod_data_source_file            inputs/fixed/downloads/18/18514.cif
_cod_data_source_block           18514
_cod_original_formula_sum        'Ca2 Cu Al As3 O19 H14'
_cod_database_code               9017608
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.19270 0.93935 0.81685 0.00970 Ca 0
Ca2 0.48290 0.54746 0.82364 0.01030 Ca 0
Cu 0.31806 0.24809 0.85644 0.00670 Cu 0
Al1 0.50000 0.00000 0.00000 0.00490 Al 0
Al2 0.00000 0.50000 0.00000 0.00330 Al 0
As1 0.78742 0.24612 0.93661 0.00466 As 0
As2 0.78581 0.75022 0.86052 0.00670 As 0
As3 0.05410 0.25036 0.49586 0.01010 As 0
O1 0.59490 0.31630 0.86310 0.00860 O 0
O2 0.03750 0.17880 0.85750 0.01160 O 0
O3 0.69300 0.12460 0.01530 0.00800 O 0
O4 0.18740 0.63560 0.98160 0.00910 O 0
O5 0.58120 0.76420 0.78980 0.00820 O 0
O6 0.77510 0.88000 0.93870 0.00840 O 0
O7 0.77130 0.60740 0.93270 0.00720 O 0
O-H8 0.05450 0.73980 0.78140 0.01030 O 1
O9 0.19920 0.09920 0.46130 0.01750 O 0
O10 0.87450 0.25640 0.61180 0.01760 O 0
O11 0.92590 0.32840 0.40060 0.01840 O 0
O-H12 0.23990 0.35790 0.50770 0.02220 O 1
O-H13 0.46660 0.06150 0.86320 0.00630 O 1
O-H14 0.16100 0.43250 0.86570 0.00530 O 1
Wat15 0.42670 0.23940 0.66760 0.01500 O 2
Wat16 0.88020 0.47210 0.72080 0.01360 O 2
Wat17 0.36680 0.97230 0.63730 0.01870 O 2
Wat18 0.45990 0.52990 0.64400 0.02160 O 2
Wat19 0.87970 0.01830 0.71610 0.01290 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:24+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 0019980
