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
;
_database_code_amcsd 429
_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 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 908.279
_exptl_crystal_density_diffrn  3.404
_symmetry_space_group_name_H-M 'P 4/n c c '
loop_
_space_group_symop_operation_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   0.0  0.0  0.0
Fe   0.0  0.5  0.092
Si   0.2691  0.1854  0.1548
O1   0.2242  0.2242  0.25
O2   0.4723  0.2475  0.1377
O3   0.1415  0.2754  0.09
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  0.0  0.0  0.0
Fe   0.0057  0.0057  0.0165  0.0  0.0  0.0
Si   0.00567  0.00515  0.01113  0.0  0.00122  -0.00122
O1   0.0332  0.0332  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