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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004519.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_9004519
loop_
_publ_author_name
'Sokolova, E. V.'
'Kabalov, Y. K.'
'Ferraris, G.'
'Schneider, J.'
'Khomyakov, A. P.'
_publ_section_title
;
 Modular approach in solving the crystal structure of a synthetic dimorph of
 nacaphite, Na2Ca[PO4]F, from powder-diffraction data
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              83
_journal_page_last               90
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'Ca5 F5 Na10 O20 P5'
_chemical_name_mineral           Nacaphite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.0179
_cell_length_b                   7.0179
_cell_length_c                   40.56
_cell_volume                     1729.987
_database_code_amcsd             0005594
_exptl_crystal_density_diffrn    2.880
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        '(Na10 Ca5) P5 O20 F5'
_cod_database_code               9004519
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Na1 0.17100 -0.17100 0.27000 0.66667 0.01900
Ca1 0.17100 -0.17100 0.27000 0.33333 0.01900
Na2 0.17000 -0.17000 0.13100 0.66667 0.01900
Ca2 0.17000 -0.17000 0.13100 0.33333 0.01900
Na3 0.16200 -0.16200 0.40000 0.66667 0.01900
Ca3 0.16200 -0.16200 0.40000 0.33333 0.01900
Na4 0.15800 -0.15800 0.53600 0.66667 0.01900
Ca4 0.15800 -0.15800 0.53600 0.33333 0.01900
Na5 0.16000 -0.16000 0.67300 0.66667 0.01900
Ca5 0.16000 -0.16000 0.67300 0.33333 0.01900
P1 0.00000 0.00000 0.19500 1.00000 0.01520
P2 0.00000 0.00000 0.93800 1.00000 0.01520
P3 0.00000 0.00000 0.32700 1.00000 0.01393
P4 0.00000 0.00000 0.80500 1.00000 0.01520
P5 0.00000 0.00000 0.06900 1.00000 0.01393
O1 0.00000 0.00000 0.15900 1.00000 0.02533
O2 0.00000 0.00000 0.28900 1.00000 0.01267
O3 0.00000 0.00000 0.03100 1.00000 0.02660
O4 0.00000 0.00000 0.76700 1.00000 0.04939
O5 0.00000 0.00000 0.90000 1.00000 0.02786
O6 0.11600 -0.11600 0.21500 1.00000 0.01520
O7 0.54100 -0.54100 0.27400 1.00000 0.01646
O8 0.54300 -0.54300 0.13900 1.00000 0.02280
O9 0.11900 -0.11900 0.34500 1.00000 0.01520
O10 0.88200 -0.88200 0.08300 1.00000 0.02533
F1 0.00000 0.00000 0.42300 1.00000 0.01773
F2 0.00000 0.00000 0.56900 1.00000 0.01520
F3 0.00000 0.00000 0.64700 1.00000 0.02786
F4 0.00000 0.00000 0.70400 1.00000 0.01773
F5 0.00000 0.00000 0.49500 1.00000 0.01773