data_global
_chemical_name_mineral 'Phase-B-superfluorous'
loop_
_publ_author_name
'Hazen R M'
'Yang H'
'Prewitt C T'
'Gasparik T'
_journal_name_full 'American Mineralogist'
_journal_volume 82 
_journal_year 1997
_journal_page_first 647
_journal_page_last 650
_publ_section_title
;
 Crystal chemistry of superfluorous phase B (Mg10Si3O14F4): Implications for the
 role of fluorine in the mantle
;
_database_code_amcsd 0001903
_chemical_formula_sum 'Si3 Mg10 O14 F4'
_cell_length_a 5.050
_cell_length_b 13.969
_cell_length_c 8.640
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 609.495
_exptl_crystal_density_diffrn      3.418
_symmetry_space_group_name_H-M 'P n n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1   0.50000   0.00000   0.00000
Si2   0.48920   0.37580   0.00000
Mg1   0.16570   0.17110   0.00000
Mg2   0.15430   0.32410   0.32050
Mg3   0.50000   0.50000   0.31800
Mg4   0.50000   0.00000   0.34540
O1   0.32970   0.41010   0.15800
O2   0.49140   0.25610   0.00000
O3   0.78870   0.41960   0.00000
O4   0.35410   0.07320   0.14530
F5  -0.01010   0.24390   0.16330
O6   0.19170  -0.07970   0.00000
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
Si1 0.00556 0.00791 0.00378 0.00036 0.00000 0.00000
Si2 0.00749 0.00494 0.00454 -0.00214 0.00000 0.00000
Mg1 0.00762 0.00890 0.00719 -0.00036 0.00000 0.00000
Mg2 0.00775 0.00692 0.00756 -0.00036 0.00044 0.00061
Mg3 0.00685 0.00494 0.00832 0.00286 0.00000 0.00000
Mg4 0.00659 0.00692 0.00756 -0.00071 0.00000 0.00000
O1 0.00930 0.00890 0.00340 0.00179 0.00022 0.00000
O2 0.00879 0.00395 0.00605 -0.00500 0.00000 0.00000
O3 0.00207 0.00692 0.01021 -0.00071 0.00000 0.00000
O4 0.00530 0.00297 0.00719 -0.00036 -0.00022 0.00061
F5 0.01292 0.01681 0.01286 0.00286 -0.00022 -0.00367
O6 0.00788 0.00395 0.01135 0.00000 0.00000 0.00000