#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016543.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_9016543
loop_
_publ_author_name
'Pekov, I. V.'
'Zubkova, N. V.'
'Chukanov, N. V.'
'Husdal, T. A.'
'Zadov, A. E.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 Fluorbritholite-(Y), (Y,Ca,Ln)5[(Si,P)O4]3F, a new mineral of the britholite group
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              191
_journal_page_last               197
_journal_volume                  188
_journal_year                    2011
_chemical_compound_source        'Lagmannsvik, Hamaroy, Nordland, Norway'
_chemical_formula_sum
'Ca1.52 Ce0.35 Dy0.15 Er0.15 F Gd0.12 La0.06 Mn0.03 Nd0.33 O12 Pr0.06 Si3 Sm0.12 Y1.96 Yb0.18'
_chemical_name_mineral           Fluorbritholite-(Y)
_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                   9.4437
_cell_length_b                   9.4437
_cell_length_c                   6.8169
_cell_volume                     526.504
_database_code_amcsd             0018905
_exptl_crystal_density_diffrn    4.813
_cod_original_formula_sum
'Y1.96 Ca1.52 Ce.35 La.06 Nd.33 Yb.18 Dy.15 Er.15 Gd.12 Sm.12 Pr.06 Mn.03 Si3 O12 F'
_cod_database_code               9016543
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
YMl 0.33333 0.66667 -0.00130 0.68000 0.01730 Y 0
CaMl 0.33333 0.66667 -0.00130 0.22000 0.01730 Ca 0
CeMl 0.33333 0.66667 -0.00130 0.07000 0.01730 Ce 0
LaMl 0.33333 0.66667 -0.00130 0.03000 0.01730 La 0
YM2 0.24761 0.00642 0.25000 0.20000 0.01670 Y 0
NdM2 0.24761 0.00642 0.25000 0.11000 0.01670 Nd 0
CeM2 0.24761 0.00642 0.25000 0.07000 0.01670 Ce 0
YbM2 0.24761 0.00642 0.25000 0.06000 0.01670 Yb 0
DyM2 0.24761 0.00642 0.25000 0.05000 0.01670 Dy 0
ErM2 0.24761 0.00642 0.25000 0.05000 0.01670 Er 0
GdM2 0.24761 0.00642 0.25000 0.04000 0.01670 Gd 0
SmM2 0.24761 0.00642 0.25000 0.04000 0.01670 Sm 0
PrM2 0.24761 0.00642 0.25000 0.02000 0.01670 Pr 0
CaM2 0.24761 0.00642 0.25000 0.36000 0.01670 Ca 0
MnM2 0.24761 0.00642 0.25000 0.01000 0.01670 Mn 0
Si 0.37200 0.40050 0.25000 1.00000 0.01110 Si 0
O1 0.47000 0.59750 0.25000 1.00000 0.02850 O 0
O2 0.49240 0.32500 0.25000 1.00000 0.02530 O 0
O3 0.25300 0.34180 0.43650 1.00000 0.04380 O 0
F 0.00000 0.00000 0.25000 1.00000 0.11400 F 0
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
;
2023-05-23T09:21:45+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 0018905
