#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011391.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_9011391
loop_
_publ_author_name
'Tsirlin, A. A.'
'Dikarev, E. V.'
'Shpanchenko, R. V.'
'Antipov, E. V.'
_publ_section_title
;
 A new whitlockite, Ca8.42Na1.16V(PO4)7
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i13
_journal_page_last               i15
_journal_paper_doi               10.1107/S0108270105039041
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca8.424 Na1.16 O28 P7 V'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.3273
_cell_length_b                   10.3273
_cell_length_c                   37.098
_cell_formula_units_Z            6
_cell_volume                     3426.531
_database_code_amcsd             0010333
_exptl_crystal_density_diffrn    3.140
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca8.424 Na1.16 V P7 O28'
_cod_database_code               9011391
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,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+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
Ca1 0.47745 0.94303 0.36693 0.93600 0.00863
Ca2 0.20426 0.82509 0.49988 0.93600 0.00806
Ca3 0.79266 0.60531 0.42658 0.93600 0.00783
Na1 0.00000 0.00000 0.45676 0.29000 0.01160
Na2 0.79266 0.60531 0.42658 0.29000 0.00783
V 0.33333 0.66667 0.43558 1.00000 0.00602
P1 0.66667 0.33333 0.36911 1.00000 0.00679
P2 0.48571 0.47541 0.46570 1.00000 0.00599
P3 0.17400 0.86029 0.40371 1.00000 0.00643
O1 0.66667 0.33333 0.41030 1.00000 0.01150
O2 0.42872 0.83736 0.47201 1.00000 0.00960
O3 0.51579 0.47258 0.42569 1.00000 0.00870
O4 0.27556 0.99779 0.38046 1.00000 0.00850
O5 0.24821 0.75839 0.40139 1.00000 0.01030
O6 0.01562 0.76711 0.38913 1.00000 0.01200
O7 0.63333 0.55003 0.48613 1.00000 0.01200
O8 0.52275 0.32709 0.35553 1.00000 0.01400
O9 0.17915 0.91481 0.44209 1.00000 0.01380
O10 0.37735 0.31579 0.47842 1.00000 0.01060
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010333
