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
 Note O2 y-coordinate changed to reproduce reported bond lengths
 P = 45 kbar
;
_database_code_amcsd 0000900
_chemical_compound_source 'Fresno Co, California, USA'
_chemical_formula_sum 'Ba Fe Si4 O10'
_cell_length_a 7.445
_cell_length_b 7.224
_cell_length_c 7.783
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 418.591
_exptl_crystal_density_diffrn      3.693
_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  -0.03240 ?
Fe   0.50000   0.00000   0.18400 ?
Si1   0.21470   0.68750   0.33740 ?
Si2   0.18720   0.25420   0.28740 ?
O1   0.27040   0.18130   0.45040 ?
O2   0.20650   0.47890   0.26340   0.01393
O3   0.97270   0.21050   0.28120   0.01267
O4   0.62310   0.22560   0.24040   0.01267
O5   0.28100   0.15720   0.12960   0.01013
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 0.01011 0.01137 0.00491 -0.00463 0.00000 0.00000
Fe 0.00730 0.00555 0.03069 -0.00082 0.00000 0.00000
Si1 0.00646 0.00582 0.02087 0.00082 -0.00176 -0.00285
Si2 0.00646 0.00555 0.03683 -0.00054 -0.00176 -0.00313
O1 0.03931 0.03173 0.02455 0.00817 -0.00881 0.00570