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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/00/1530029.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1530029
loop_
_publ_author_name
'Grottel, M.'
'de Kozak, A.'
'Koziol, A.E.'
'Pajak, Z.'
_publ_section_title
;
 An x-ray and NMR study of structure and ion motion in C (N H3)3 P F6
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              7069
_journal_page_last               7083
_journal_volume                  1
_journal_year                    1989
_chemical_formula_sum            'C H6 F6 N3 P'
_chemical_name_systematic        '(C (N H2)3) (P F6)'
_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                67.89
_cell_angle_beta                 67.89
_cell_angle_gamma                67.89
_cell_formula_units_Z            2
_cell_length_a                   7.427
_cell_length_b                   7.427
_cell_length_c                   7.427
_cell_volume                     338.235
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Grottel_JCOMEL_1989_1928.cif
_cod_data_source_block           C1H6F6N3P1
_cod_original_cell_volume        338.2353
_cod_original_sg_symbol_Hall     '-R 3 2" (-y+z,x+z,-x+y+z)'
_cod_chemical_formula_sum_orig   'C1 H6 F6 N3 P1'
_cod_database_code               1530029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y,-x,-z
-z,-y,-x
-x,-z,-y
-x,-y,-z
-z,-x,-y
-y,-z,-x
y,x,z
z,y,x
x,z,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
F2 F-1 0.5367 0.5367 0.2659 1 0.0
P2 P+5 0.5 0.5 0.5 1 0.0
N1 N-3 0.1535 0.1535 0.4279 1 0.0
F1 F-1 0.1447 0.1447 -0.1281 1 0.0
C1 C+4 0.2457 0.2457 0.2457 1 0.0
P1 P+5 0 0 0 1 0.0
H1 H+1 0.23 0.046 0.474 1 0.0