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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002505.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_9002505
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: split position O1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1534
_journal_page_last               1539
_journal_volume                  85
_journal_year                    1999
_chemical_formula_sum            'Ca1.005 F Na0.995 O3.5 P'
_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_formula_units_Z            8
_cell_volume                     802.192
_database_code_amcsd             0002594
_exptl_crystal_density_diffrn    2.801
_cod_original_cell_volume        802.193
_cod_original_formula_sum        '(Ca1.005 Na.995) P F O3.5'
_cod_database_code               9002505
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
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 ?
O1A 0.16700 0.21140 0.45460 0.50000 0.02840
O1B 0.07520 0.19770 0.41300 0.50000 0.02870
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 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002594
