#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009988.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_9009988
loop_
_publ_author_name
'Peng, Z.'
'Ma, Z.'
'Han, S.'
_publ_section_title
;
 The refinement of crystal structure of balipholite
;
_journal_name_full               'Scientia Sinica B'
_journal_page_first              779
_journal_page_last               784
_journal_volume                  30
_journal_year                    1987
_chemical_compound_source        'Hunan Province, China'
_chemical_formula_sum            'Al3 Ba F4 H4 Li Mg2 O16 Si4'
_chemical_name_mineral           Balipholite
_space_group_IT_number           68
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.587
_cell_length_b                   20.164
_cell_length_c                   5.144
_cell_volume                     1409.293
_database_code_amcsd             0015443
_exptl_crystal_density_diffrn    3.404
_cod_original_sg_symbol_H-M      'C c c a'
_cod_original_formula_sum        'Ba Mg2 Li Al3 Si4 O16 H4 F4'
_cod_database_code               9009988
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,1/2+y,1/2+z
1/2-x,+y,1/2+z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
x,1/2+y,-z
1/2+x,+y,-z
-x,1/2-y,z
1/2-x,-y,z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba 0.00000 0.75000 0.25000 1.00000 ?
Mg 0.00000 0.53860 0.25000 1.00000 ?
Li 0.00000 0.11540 0.25000 0.50000 ?
Al1 0.00000 0.11540 0.25000 0.50000 ?
Al2 0.19250 0.25000 0.25000 1.00000 ?
Si 0.19240 0.62040 0.08380 1.00000 ?
O2 0.20350 0.69980 0.07220 1.00000 ?
O3 0.25360 0.91110 0.17360 1.00000 ?
O4 0.07850 0.60270 0.09750 1.00000 ?
O5 0.06950 0.46800 0.06790 1.00000 ?
H 0.12200 0.46800 0.09400 1.00000 -0.00148
F 0.09720 0.30750 0.13290 1.00000 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:59+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al'  converted to 'Al1'
duplicated label 'Al' at index 4 converted to 'Al2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015443
