#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/20/1532019.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_1532019
loop_
_publ_author_name
'Prodjosantoso, A.K.'
'Kennedy, B.J.'
'Vogt, T.'
'Woodward, P.M.'
_publ_section_title
;
 Cation and anion ordering in the layered oxyfluorides Sr3-x Ax Al O4 F (A
 = Ba, Ca)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              89
_journal_page_last               94
_journal_volume                  172
_journal_year                    2003
_chemical_formula_sum            'Al Ca0.97 F O4 Sr2.03'
_chemical_name_systematic        'Sr (Sr1.03 Ca0.97) Al O4 F'
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6517
_cell_length_b                   6.6517
_cell_length_c                   10.9443
_cell_volume                     484.232
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Prodjosantoso_JSSCBI_2003_1565.cif
_cod_data_source_block           Al1Ca0.97F1O4Sr2.03
_cod_original_cell_volume        484.2318
_cod_original_formula_sum        'Al1 Ca0.97 F1 O4 Sr2.03'
_cod_database_code               1532019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z+1/2
y,x,-z+1/2
-x,y,-z+1/2
-y,-x,-z+1/2
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z-1/2
-y,-x,z-1/2
x,-y,z-1/2
y,x,z-1/2
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1
y+1/2,x+1/2,-z+1
-x+1/2,y+1/2,-z+1
-y+1/2,-x+1/2,-z+1
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z
-y+1/2,-x+1/2,z
x+1/2,-y+1/2,z
y+1/2,x+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
Al1 Al+3 0 0.5 0.25 1 0.0
F1 F-1 0 0 0 1 0.0
Sr1 Sr+2 0 0 0.25 1 0.0
Ca1 Ca+2 0.1681 0.6681 0 0.483 0.0
O1 O-2 0.1419 0.6419 0.6457 1 0.0
Sr2 Sr+2 0.1681 0.6681 0 0.517 0.0
