#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002504.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_9002504
loop_
_publ_author_name
'Piotrowski, A.'
'Kahlenberg, V.'
'Fischer, R. X.'
_publ_section_title
;
 Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family
 Sample: single position O1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1534
_journal_page_last               1539
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Ca2.01 F2 Na1.99 O7 P2'
_chemical_name_mineral           Cuspidine
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.74
_cell_angle_gamma                90
_cell_length_a                   10.8730
_cell_length_b                   10.5516
_cell_length_c                   7.4287
_cell_volume                     802.192
_exptl_crystal_density_diffrn    2.801
_[local]_cod_chemical_formula_sum_orig '(Ca2.01 Na1.99) P2 F2 O7'
_cod_original_cell_volume        802.193
_cod_database_code               9002504
_amcsd_database_code             AMCSD#0002592
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.01270 0.01050 0.00980 0.00340 0.00430 0.00090
Na1 0.01270 0.01050 0.00980 0.00340 0.00430 0.00090
Ca2 0.01340 0.01010 0.01400 -0.00250 0.00580 -0.00080
Na2 0.01340 0.01010 0.01400 -0.00250 0.00580 -0.00080
Ca3 0.01380 0.01350 0.01460 -0.00390 0.00460 -0.00170
Na3 0.01380 0.01350 0.01460 -0.00390 0.00460 -0.00170
Ca4 0.01630 0.01730 0.01420 0.00380 0.00570 0.00110
Na4 0.01630 0.01730 0.01420 0.00380 0.00570 0.00110
P1 0.00830 0.00750 0.00730 0.00030 0.00370 -0.00160
P2 0.00720 0.00660 0.00780 -0.00020 0.00230 -0.00070
F1 0.01160 0.01370 0.01610 -0.00310 0.00390 -0.00270
F2 0.01080 0.01300 0.01510 0.00170 0.00520 0.00080
O1 0.23810 0.05950 0.02870 0.03060 0.07980 0.00700
O2 0.07790 0.01170 0.03530 0.01470 0.02350 0.00280
O3 0.01250 0.02060 0.08500 -0.00170 0.01780 -0.02530
O4 0.04090 0.01080 0.03850 0.00650 0.01880 0.00740
O5 0.01940 0.02800 0.06060 -0.00610 -0.01000 0.02960
O6 0.01100 0.02520 0.08330 0.00150 0.00860 -0.03100
O7 0.01370 0.02460 0.06480 0.00220 -0.00200 -0.02170
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.57540 0.87670 0.66470 0.83000
Na1 0.57540 0.87670 0.66470 0.17000
Ca2 0.80700 0.10260 0.52770 0.45000
Na2 0.80700 0.10260 0.52770 0.55000
Ca3 0.81740 0.08350 0.03390 0.54000
Na3 0.81740 0.08350 0.03390 0.46000
Ca4 0.58190 0.88690 0.16250 0.19000
Na4 0.58190 0.88690 0.16250 0.81000
P1 0.12410 0.18320 0.64350 1.00000
P2 0.62260 0.31720 0.72960 1.00000
F1 0.61260 0.00220 0.92310 1.00000
F2 0.60970 0.00510 0.43710 1.00000
O1 0.09290 0.20020 0.42160 1.00000
O2 0.84900 0.95410 0.78850 1.00000
O3 0.99750 0.23200 0.65350 1.00000
O4 0.15060 0.04580 0.68880 1.00000
O5 0.99770 0.23000 0.09030 1.00000
O6 0.73920 0.23530 0.74660 1.00000
O7 0.23990 0.26590 0.74120 1.00000