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 = 1 bar
;
_chemical_formula_sum 'Ba Fe Si4 O10'
_cell_length_a 7.51605
_cell_length_b 7.51605
_cell_length_c 16.0759
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 908.144
_exptl_crystal_density_diffrn      3.405
_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   0.09190
Si   0.51960   0.93540   0.15490
O1   0.47400   0.97400   0.25000
O2   0.72280   0.99660   0.13750
O3   0.39050   0.02650   0.09020
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 0.01425 0.01425 0.01008 0.00000 0.00000 0.00000
Fe 0.00687 0.00687 0.01807 0.00000 0.00000 0.00000
Si 0.00741 0.00750 0.01257 -0.00011 0.00153 -0.00153
O1 0.04121 0.04121 0.02226 -0.01374 0.01530 -0.01530
O2 0.00916 0.02518 0.02226 -0.00143 0.00000 0.00428
O3 0.01631 0.01116 0.03404 0.00429 -0.01224 -0.00245