#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/04/9000418.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_9000418
loop_
_publ_author_name
'Hazen, R. M.'
'Burnham, C. W.'
_publ_section_title
;
 The crystal structures of gillespite I and II: A structure determination at
 high pressure
 P = 1 atm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1166
_journal_page_last               1176
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Ba Fe O10 Si4'
_chemical_name_mineral           Gillespite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  'P 4ab 2n -1ab'
_symmetry_space_group_name_H-M   'P 4/n c c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.5164
_cell_length_b                   7.5164
_cell_length_c                   16.0768
_cell_formula_units_Z            4
_cell_volume                     908.279
_database_code_amcsd             0000429
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.404
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'Ba Fe Si4 O10'
_cod_database_code               9000418
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,1/2+z
y,x,1/2-z
y,-x,-z
1/2-y,1/2+x,z
x,-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,1/2+z
-y,-x,1/2-z
-y,x,-z
1/2+y,1/2-x,z
-x,y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2-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 0.01245 0.01245 0.00812 0.00000 0.00000 0.00000
Fe 0.00570 0.00570 0.01650 0.00000 0.00000 0.00000
Si 0.00567 0.00515 0.01113 0.00000 0.00122 -0.00122
O1 0.03320 0.03320 0.02213 -0.01059 0.01224 -0.01224
O2 0.00744 0.02662 0.01846 -0.00172 -0.00122 0.00673
O3 0.01603 0.00544 0.04007 0.00572 -0.01286 -0.00429
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.00000 0.00000 0.00000
Fe 0.00000 0.50000 0.09200
Si 0.26910 0.18540 0.15480
O1 0.22420 0.22420 0.25000
O2 0.47230 0.24750 0.13770
O3 0.14150 0.27540 0.09000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000429
