#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007938.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_9007938
loop_
_publ_author_name
'Werner, F.'
'Weil, M.'
_publ_section_title
;
 alpha-BaCaAlF7
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i17
_journal_page_last               i19
_journal_paper_doi               10.1107/S1600536803001259
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     BaCaAlF7
_chemical_formula_sum            'Al Ba Ca F7'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.319
_cell_angle_gamma                90
_cell_length_a                   5.3664
_cell_length_b                   5.3846
_cell_length_c                   18.8262
_cell_formula_units_Z            4
_cell_volume                     543.555
_database_code_amcsd             0010396
_exptl_crystal_density_diffrn    4.123
_cod_original_formula_sum        'Ba Ca Al F7'
_cod_database_code               9007938
_amcsd_formula_title             BaCaAlF7
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,1/2-z
1/2+x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.24906 0.24041 -0.06776 0.01162
Ca1 0.75000 0.20769 0.75000 0.00786
Ca2 0.25000 0.68150 0.75000 0.00703
Al 0.20069 0.22470 0.38092 0.00837
F1 0.59970 0.59490 0.56404 0.01650
F2 0.56490 0.86220 0.68045 0.01410
F3 0.09010 0.48120 0.32626 0.01330
F4 0.41410 0.36140 0.69206 0.01330
F5 0.05300 0.71850 0.56042 0.01590
F6 0.01540 -0.02880 0.67494 0.01220
F7 0.27500 -0.04540 0.43446 0.01670
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010396
