data_global
_chemical_name_mineral 'Gillespite'
loop_
_publ_author_name
'Hazen R M'
'Burnham C W'
_journal_name_full 'American Mineralogist'
_journal_volume 59 
_journal_year 1974
_journal_page_first 1166
_journal_page_last 1176
_publ_section_title
;
 The crystal structures of gillespite I and II: A structure determination at
 high pressure
 P = 1 atm
;
_chemical_formula_sum 'Ba Fe Si4 O10'
_cell_length_a 7.5164
_cell_length_b 7.5164
_cell_length_c 16.0768
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 908.279
_exptl_crystal_density_diffrn      3.404
_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'
  '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_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_
_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