data_global
_chemical_name_mineral 'Fayalite'
loop_
_publ_author_name
'Lottermoser W'
'Steiner K'
'Grodzicki M'
'Jiang K'
'Scharfetter G'
'Bats J W'
'Redhammer G J'
'Treutmann W'
'Hosoya S'
'Amthauer G'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 29 
_journal_year 2002
_journal_page_first 112
_journal_page_last 121
_publ_section_title
;
 The electric field gradient in synthetic fayalite alpha-Fe2SiO4
 at moderate temperatures
 Sample: T = 153 K
;
_database_code_amcsd 0008631
_chemical_formula_sum 'Fe2 Si O4'
_cell_length_a 10.4597
_cell_length_b 6.0818
_cell_length_c 4.8150
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 306.300
_exptl_crystal_density_diffrn      4.419
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-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
_atom_site_U_iso_or_equiv
Fe1   0.00000   0.00000   0.00000   0.00420
Fe2   0.28003   0.25000   0.98599   0.00400
Si   0.09745   0.25000   0.43085   0.00350
O1   0.09174   0.25000   0.76800   0.00510
O2  -0.04688   0.25000   0.29110   0.00490
O3   0.16580   0.03601   0.28842   0.00530
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
Fe1 0.00530 0.00350 0.00380 -0.00080 0.00010 -0.00030
Fe2 0.00390 0.00320 0.00500 0.00000 0.00000 0.00000
Si 0.00380 0.00310 0.00370 0.00000 0.00020 0.00000
O1 0.00600 0.00500 0.00420 0.00000 0.00030 0.00000
O2 0.00400 0.00500 0.00570 0.00000 -0.00010 0.00000
O3 0.00620 0.00390 0.00590 0.00100 0.00020 -0.00040