#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/55/1535556.cif $
#------------------------------------------------------------------------------
#
# 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_1535556
loop_
_publ_author_name
'Tramsek, M.'
'Zemva, B.'
_publ_section_title
;
 Ca (As F3)(As F6)2: the first alkaline earth metal cation coordinated by
 As F3
;
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              1919
_journal_page_last               1924
_journal_volume                  125
_journal_year                    2004
_chemical_formula_sum            'As3 Ca F15'
_chemical_name_systematic        'Ca (As F3) (As F6)2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.349
_cell_length_b                   10.017
_cell_length_c                   10.884
_cell_volume                     1128.300
_citation_journal_id_ASTM        JFLCAR
_cod_data_source_file            Tramsek_JFLCAR_2004_1541.cif
_cod_data_source_block           As3Ca1F15
_cod_original_cell_volume        1128.3
_cod_original_formula_sum        'As3 Ca1 F15'
_cod_database_code               1535556
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
F4 F-1 0.3158 0.8959 0.6677 1 0.0
F1 F-1 0.1163 0.8924 0.5428 1 0.0
F8 F-1 0.5471 0.75 0.3406 1 0.0
F6 F-1 0.1066 0.9042 0.7672 1 0.0
F5 F-1 0.2511 1.0893 0.544 1 0.0
F7 F-1 0.3375 0.75 0.4536 1 0.0
Ca1 Ca+2 0.12109 0.75 0.37145 1 0.0
As2 As+3 0.49889 0.75 0.49287 1 0.0
F3 F-1 0.2466 1.1016 0.7678 1 0.0
F2 F-1 0.0465 1.0984 0.6491 1 0.0
F9 F-1 0.4859 0.9322 0.471 0.5 0.0
As1 As+5 0.18312 0.99401 0.65666 1 0.0
