data_global
_chemical_name_mineral 'Gillespite'
loop_
_publ_author_name
'Hazen R M'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 68 
_journal_year 1983
_journal_page_first 595
_journal_page_last 603
_publ_section_title
;
 High-pressure and high-temperature crystallographic study of the gillespite I-II
 phase transition
 P = 21 kbar
;
_database_code_amcsd 0000899
_chemical_compound_source 'Fresno Co, California, USA'
_chemical_formula_sum 'Ba Fe Si4 O10'
_cell_length_a 7.4985
_cell_length_b 7.3223
_cell_length_c 7.920
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 434.858
_exptl_crystal_density_diffrn      3.555
_symmetry_space_group_name_H-M 'P 21 21 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-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   0.00000   0.00000  -0.02670 ?
Fe   0.50000   0.00000   0.18460 ?
Si1   0.21860   0.68650   0.32760 ?
Si2   0.18680   0.25640   0.29460 ?
O1   0.26280   0.18290   0.47410 ?
O2   0.21460   0.47630   0.27610   0.01646
O3   0.97270   0.22190   0.26860   0.01773
O4   0.62850   0.22410   0.24000   0.01520
O5   0.28130   0.15630   0.14010   0.01267
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 0.01196 0.00139 0.01780 -0.00640 0.00000 0.00000
Fe 0.00741 0.00733 0.01525 -0.00139 0.00000 0.00000
Si1 0.00940 0.00788 0.01271 0.00111 -0.00602 0.00000
Si2 0.00570 0.00625 0.05084 -0.00083 0.00301 -0.00588
O1 0.01994 0.02445 0.19067 0.00167 -0.00301 -0.01763