#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/08/9000879.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_9000879
loop_
_publ_author_name
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;High-pressure and high-temperature crystallographic study of the gillespite
 I-II phase transition P = 9 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              595
_journal_page_last               603
_journal_volume                  68
_journal_year                    1983
_chemical_compound_source        'Fresno Co, California, USA'
_chemical_formula_sum            'Ba Fe O10 Si4'
_chemical_name_mineral           Gillespite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.492
_cell_length_b                   7.492
_cell_length_c                   15.943
_cell_formula_units_Z            4
_cell_volume                     894.882
_database_code_amcsd             0000898
_diffrn_ambient_pressure         9e+05
_exptl_crystal_density_diffrn    3.455
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'Ba Fe Si4 O10'
_cod_database_code               9000879
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
1/2+y,-x,-z
1/2-y,x,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,1/2+x,-z
y,1/2-x,z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.01706 0.01706 0.02189 0.00000 0.00000 0.00000
Fe 0.00910 0.00910 0.01803 0.00000 0.00000 0.00000
Si 0.00825 0.00825 0.02962 -0.00142 0.00061 -0.00182
O1 0.04265 0.04265 0.09014 0.00284 0.03026 -0.03026
O2 0.00853 0.02815 0.05408 -0.00256 -0.00303 0.00968
O3 0.02417 0.01706 0.00129 0.00256 -0.01392 0.00424
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.25000 0.75000 0.00000
Fe 0.25000 0.25000 0.09080
Si 0.51950 0.93650 0.15500
O1 0.47260 0.97260 0.25000
O2 0.72320 0.99780 0.13580
O3 0.39070 0.02920 0.09260
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000898
