#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009552.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_9009552
loop_
_publ_author_name
'Sokolova, E. V.'
'Yamnova, N. A.'
'Egorov-Tismenko Y K'
'Khomyakov, A. P.'
_publ_section_title
;
 The crystal structure of a new phosphate of Na,Ca and Ba: (Na5Ca)Ca6Ba(PO4)6F3
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              78
_journal_page_last               83
_journal_volume                  274
_journal_year                    1984
_chemical_formula_sum            'Ba Ca7 F3 Na5 O24 P6'
_chemical_name_mineral           Arctite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                28.58
_cell_angle_beta                 28.58
_cell_angle_gamma                28.58
_cell_length_a                   14.366
_cell_length_b                   14.366
_cell_length_c                   14.366
_cell_volume                     599.786
_exptl_crystal_density_diffrn    3.211
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11845'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Na5 Ca7 Ba P6 O24 F3'
_cod_database_code               9009552
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-z,-y
-z,-x,-y
y,x,z
y,z,x
-z,-y,-x
-x,-y,-z
x,z,y
z,x,y
-y,-x,-z
-y,-z,-x
z,y,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 0.31300 0.31300 0.78280 0.83333
Ca1 0.31300 0.31300 0.78280 0.16667
Ca 0.44308 0.44308 0.92830 1.00000
Ba 0.00000 0.00000 0.00000 1.00000
P1 0.67541 0.67541 0.67541 1.00000
P2 0.20725 0.20725 0.20725 1.00000
P3 0.08372 0.08372 0.08372 1.00000
O1 0.12070 0.12070 0.12070 1.00000
O2 0.19000 0.19000 0.83450 1.00000
O3 0.19380 0.19380 0.54450 1.00000
O4 0.24500 0.24500 0.24500 1.00000
O5 0.36210 0.36210 0.36210 1.00000
O6 0.31460 0.31460 0.95990 1.00000
F1 0.50000 0.50000 0.50000 1.00000
F2 0.42926 0.42926 0.42926 1.00000
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
Na1 0.00974 0.00974 0.01303 -0.00507 -0.00454 -0.00454
Ca1 0.00974 0.00974 0.01303 -0.00507 -0.00454 -0.00454
Ca 0.01000 0.01000 0.00873 -0.00393 -0.00417 -0.00417
Ba 0.00886 0.00886 0.00886 -0.00404 -0.00404 -0.00404
P1 0.00924 0.00924 0.00924 -0.00430 -0.00430 -0.00430
P2 0.00722 0.00722 0.00722 -0.00316 -0.00316 -0.00316
P3 0.00722 0.00722 0.00722 -0.00329 -0.00329 -0.00329
O1 0.02152 0.02152 0.02152 -0.01011 -0.01011 -0.01011
O2 0.01279 0.01279 0.00393 -0.00709 -0.00226 -0.00226
O3 0.01367 0.01367 0.00961 -0.00886 -0.00417 -0.00417
O4 0.02913 0.02913 0.02913 -0.01393 -0.01393 -0.01393
O5 0.01772 0.01772 0.01772 -0.00847 -0.00847 -0.00847
O6 0.01810 0.01810 0.00568 -0.00759 -0.00380 -0.00380
F1 0.00886 0.00886 0.00886 -0.00404 -0.00404 -0.00404
F2 0.01608 0.01621 0.01608 -0.00759 -0.00759 -0.00759