#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/71/1537140.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_1537140
loop_
_publ_author_name
'Fruehmann, B.'
'Kubel, F.'
'Hagemann, H.'
'Bill, H.'
_publ_section_title
;
 Synthesis and Structure of the new Fluoride Bromide
 Ba6.668(2)Ca0.332(2)F12Br2 and Solid Solutions with Composition
 Ba7-xCaxF12(ClyBr1-y)2 with x = 0.5, 0 < y < 1
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1484
_journal_page_last               1488
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'Ba0.5533 Br0.1667 Ca0.03 F'
_chemical_name_systematic        'Ba0.5533 Ca0.03 Br0.1667 F'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   10.5885
_cell_length_b                   10.5885
_cell_length_c                   4.2713
_cell_volume                     414.724
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Fruehmann_ZAACAB_2004_1183.cif
_cod_data_source_block           Ba0.5533Br0.1667Ca0.03F1
_cod_original_cell_volume        414.7244
_cod_original_formula_sum        'Ba0.5533 Br0.1667 Ca0.03 F1'
_cod_database_code               1537140
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
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
F3 F-1 0.1433 -0.1241 0.25 0.5 0.0
Ba2 Ba+2 0 0 0.25 0.3182 0.0
Ba1 Ba+2 0.398032 0.103461 0.25 1 0.0
F1 F-1 0.43319 0.37561 0.25 1 0.0
Ca1 Ca+2 0 0 0 0.1818 0.0
F2 F-1 0.1117 -0.1005 0.25 0.5 0.0
Br1 Br-1 0.6667 0.3333 -0.25 1 0.0
