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 = 9 kbar
;
_chemical_formula_sum 'Ba Fe Si4 O10'
_cell_length_a 7.492
_cell_length_b 7.492
_cell_length_c 15.943
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 894.882
_exptl_crystal_density_diffrn      3.455
_symmetry_space_group_name_H-M 'P 4/n c c'
loop_
_symmetry_equiv_pos_as_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_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_
_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