#------------------------------------------------------------------------------
#$Date: 2023-05-18 12:25:40 +0300 (Thu, 18 May 2023) $
#$Revision: 283857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016938.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_9016938
loop_
_publ_author_name
'Biagioni, C.'
'Bonaccorsi, E.'
'Camara, F.'
'Cadoni, M.'
'Ciriotti, M. E.'
'Bersani, D.'
'Kolitsch, U.'
_publ_section_title
;
 Lusernaite-(Y), Y4Al(CO3)2(OH,F)11*6H2O, a new mineral species from
 Luserna Valley, Piedmont, Italy: Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1322
_journal_page_last               1329
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Dora-Maira massif, Western Alps, Italy'
_chemical_formula_sum
'C2 H22.34 Al Ca0.05 Dy0.17 Er0.15 F0.66 Gd0.07 O22.34 Pb0.057 Sm0.01 Y3.41 Yb0.09'
_chemical_name_mineral           Lusernaite-(Y)
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_symmetry_space_group_name_H-M   'P m n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8412
_cell_length_b                   11.0313
_cell_length_c                   11.3870
_cell_volume                     984.960
_database_code_amcsd             0019909
_exptl_crystal_density_diffrn    2.837
_cod_data_source_file            inputs/fixed/downloads/05/05566.cif
_cod_data_source_block           05566
_cod_original_formula_sum
'Y3.41 Er.15 Yb.09 Gd.07 Ca.05 Sm.01 Pb.057 Dy.17 Al C2 O22.34 F.66 H22.34'
_cod_database_code               9016938
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
-x,y,z
x,-y,-z
1/2+x,y,1/2-z
1/2-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
Y1 0.25000 0.49751 0.75000 0.79000 0.01710 Y 0
Er1 0.25000 0.49751 0.75000 0.07500 0.01710 Er 0
Yb1 0.25000 0.49751 0.75000 0.04500 0.01710 Yb 0
Gd1 0.25000 0.49751 0.75000 0.03500 0.01710 Gd 0
Ca1 0.25000 0.49751 0.75000 0.02500 0.01710 Ca 0
Sm1 0.25000 0.49751 0.75000 0.00500 0.01710 Sm 0
Pb1A 0.25000 0.57000 0.75000 0.01500 0.01710 Pb 0
Pb1B 0.25000 0.40900 0.75000 0.01350 0.01710 Pb 0
Y2 0.00000 0.23037 0.84868 0.91500 0.02030 Y 0
Dy2 0.00000 0.23037 0.84868 0.08500 0.02030 Dy 0
Al 0.00000 0.50000 1.00000 1.00000 0.01820 Al 0
C 0.50000 0.68270 0.91520 1.00000 0.02100 C 0
O-H1 -0.16250 0.39490 0.92720 1.00000 0.02330 O 1
O2 0.35730 0.64240 0.87450 1.00000 0.03400 O 0
O3 0.50000 0.75870 0.99880 1.00000 0.02600 O 0
F4 -0.25000 0.21360 0.75000 0.33000 0.02700 F 0
O-H4 -0.25000 0.21360 0.75000 0.67000 0.02700 O 1
O-H5 0.00000 0.41770 1.14370 1.00000 0.02000 O 1
O-H6 0.00000 0.38730 0.70910 1.00000 0.02100 O 1
Ow1 -0.18760 0.13480 0.98540 1.00000 0.05500 O 0
Hw1 -0.20110 0.03660 0.98870 1.00000 0.05000 H 0
Hw2 -0.31400 0.15790 1.01420 1.00000 0.05000 H 0
Wat2 0.00000 0.03300 0.76970 0.50000 0.09400 O 2
O-H2 0.00000 0.03300 0.76970 0.50000 0.09400 O 1
Wat3 -0.25000 -0.14100 0.75000 0.50000 0.10100 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
;
2023-05-18T11:43:12+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 0019909
