#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017873.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_9017873
loop_
_publ_author_name
'Morrison, S. M.'
'Domanik, K. J.'
'Yang, H.'
'Downs, R. T.'
_publ_section_title
;
 Petersite-(Ce), Cu2+6Ce(PO4)3(OH)6*3H2O, a new mixite group mineral
 from Yavapai County, Arizona, USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1505
_journal_page_last               1511
_journal_volume                  54
_journal_year                    2016
_chemical_compound_source        'Yavapai County, Arizona, USA'
_chemical_formula_sum
'Ca0.42 Ce0.18 Cu6 Dy0.01 Gd0.03 H12 La0.12 Nd0.09 O21 P2.85 Pr0.02 Si0.15 Sm0.01 Y0.16'
_chemical_name_mineral           Petersite-(Ce)
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.2197
_cell_length_b                   13.2197
_cell_length_c                   5.8591
_cell_volume                     886.757
_database_code_amcsd             0020978
_exptl_crystal_density_diffrn    3.440
_cod_data_source_file            inputs/fixed/split/07437.cif
_cod_data_source_block           07437
_cod_original_formula_sum
'Ce.18 Y.16 La.12 Nd.09 Gd.03 Pr.02 Dy.01 Sm.01 Ca.42 Cu6 (P2.85 Si.15) O21 H12'
_cod_database_code               9017873
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
Ce 0.66667 0.33333 0.25000 0.18000 0.00920 Ce 0
Y 0.66667 0.33333 0.25000 0.16000 0.00920 Y 0
La 0.66667 0.33333 0.25000 0.12000 0.00920 La 0
Nd 0.66667 0.33333 0.25000 0.09000 0.00920 Nd 0
Gd 0.66667 0.33333 0.25000 0.03000 0.00920 Gd 0
Pr 0.66667 0.33333 0.25000 0.02000 0.00920 Pr 0
Dy 0.66667 0.33333 0.25000 0.01000 0.00920 Dy 0
Sm 0.66667 0.33333 0.25000 0.01000 0.00920 Sm 0
Ca 0.66667 0.33333 0.25000 0.42000 0.00920 Ca 0
Cu 0.41203 0.31488 0.50330 1.00000 0.01122 Cu 0
P 0.49310 0.14867 0.75000 0.95000 0.00660 P 0
Si 0.49310 0.14867 0.75000 0.05000 0.00660 Si 0
O1 0.39040 0.40420 0.25000 1.00000 0.01190 O 0
O2 0.41790 0.21050 0.75000 1.00000 0.01060 O 0
O3 0.56670 0.17840 0.53550 1.00000 0.01270 O 0
O-H1 0.36410 0.37470 0.75000 1.00000 0.00950 O 1
O-H2 0.44470 0.24800 0.25000 1.00000 0.01530 O 1
Wat 0.13200 0.16000 0.12400 0.50000 0.27300 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
;
2023-05-10T18:58:49+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 0020978
