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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011386.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_9011386
loop_
_publ_author_name
'Boyer, L.'
'Savariault, J. M.'
'Carpena, J.'
'Lacout, J. L.'
_publ_section_title
;
 A neodymium-substituted britholite compound
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1057
_journal_page_last               1059
_journal_paper_doi               10.1107/S0108270197019306
_journal_volume                  54
_journal_year                    1998
_chemical_compound_source        Synthetic
_chemical_formula_structural     Ca9Nd(PO4)5(SiO4)F1.5O.25
_chemical_formula_sum            'Ca4.5 F0.77 Nd0.5 O12.14 P2.55 Si0.45'
_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_length_a                   9.3938
_cell_length_b                   9.3938
_cell_length_c                   6.9013
_cell_formula_units_Z            2
_cell_volume                     527.405
_database_code_amcsd             0010315
_exptl_crystal_density_diffrn    3.482
_cod_original_formula_sum        '(Ca4.5 Nd.5) (P2.55 Si.45) O12.14 F.77'
_cod_database_code               9011386
_amcsd_formula_title             Ca9Nd(PO4)5(SiO4)F1.5O.25
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
Ca1 0.33333 0.66667 0.00051 0.96000 0.01174
Nd1 0.33333 0.66667 0.00051 0.04000 0.01174
Ca2 0.23845 0.99067 0.25000 0.86000 0.01068
Nd2 0.23845 0.99067 0.25000 0.14000 0.01068
P 0.39748 0.36879 0.25000 0.85000 0.00679
Si 0.39748 0.36879 0.25000 0.15000 0.00679
O1 0.32490 0.48450 0.25000 1.00000 0.01490
O2 0.58780 0.46670 0.25000 1.00000 0.01760
O3 0.34130 0.25610 0.07010 1.00000 0.01700
O4 0.00000 0.00000 0.29800 0.07000 0.01270
F 0.00000 0.00000 0.25000 0.77000 0.01700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010315
