#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017350.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_9017350
loop_
_publ_author_name
'Morrison, S. M.'
'Domanik, K. J.'
'Origlieri, M. J.'
'Downs, R. T.'
_publ_section_title
;
 Agardite-(Y), Cu2+6Y(AsO4)3(OH)6*3H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i61
_journal_page_last               i62
_journal_volume                  69
_journal_year                    2013
_chemical_compound_source
'Jote West mine, Pampa Larga Mining District, Copiapo, Chile'
_chemical_formula_sum
'As2.484 Ca0.43 Cu6 Dy0.01 Er0.02 H12.002 Ho0.01 O21.001 P0.516 Y0.52 Yb0.01'
_chemical_name_mineral           Agardite-(Y)
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_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                   13.5059
_cell_length_b                   13.5059
_cell_length_c                   5.8903
_cell_volume                     930.497
_database_code_amcsd             0019941
_exptl_crystal_density_diffrn    3.581
_cod_data_source_file            inputs/fixed/downloads/12/12207.cif
_cod_data_source_block           12207
_cod_original_formula_sum
'Cu6 (Y.52 Er.02 Dy.01 Yb.01 Ho.01 Ca.43) (As2.484 P.516) O21.001 H12.002'
_cod_database_code               9017350
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_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
Cu 0.41303 0.31598 0.50234 1.00000 0.01132 Cu 0
Y 0.66667 0.33333 0.25000 0.52000 0.00830 Y 0
Er 0.66667 0.33333 0.25000 0.02000 0.00830 Er 0
Dy 0.66667 0.33333 0.25000 0.01000 0.00830 Dy 0
Yb 0.66667 0.33333 0.25000 0.01000 0.00830 Yb 0
Ho 0.66667 0.33333 0.25000 0.01000 0.00830 Ho 0
Ca 0.66667 0.33333 0.25000 0.43000 0.00833 Ca 0
As 0.49505 0.15100 0.75000 0.82800 0.00864 As 0
P 0.49505 0.15100 0.75000 0.17200 0.00864 P 0
O1 0.57388 0.18198 0.51825 1.00000 0.01617 O 0
O2 0.39187 0.40074 0.25000 1.00000 0.01808 O 0
O3 0.41239 0.21229 0.75000 1.00000 0.01809 O 0
O-H4 0.36879 0.37679 0.75000 1.00000 0.01748 O 1
O-H5 0.44213 0.24557 0.25000 1.00000 0.02340 O 1
Wat1 0.13381 0.17032 0.25000 0.76800 0.22229 O 2
Wat2 0.00000 0.00000 0.50000 0.69700 1.35578 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
;
2023-05-10T18:58:08+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 0019941
