data_global
_chemical_name_mineral 'Topaz'
loop_
_publ_author_name
'Gatta G D'
'Nestola F'
'Ballaran T B'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 33 
_journal_year 2006
_journal_page_first 235
_journal_page_last 242
_publ_section_title
;
 Elastic behaviour and structural evolution
 of topaz at high pressure
 Sample: P = 5.79 GPa
;
_database_code_amcsd 0009028
_chemical_compound_source 'Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum 'Al2 Si O4 F2'
_cell_length_a 4.6071
_cell_length_b 8.7614
_cell_length_c 8.2765
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 334.078
_exptl_crystal_density_diffrn      3.659
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-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,z'
  '1/2+x,1/2-y,-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
Al   0.90640   0.13090   0.08110   0.00550
Si   0.40230   0.94040   0.25000   0.00470
O1   0.78840   0.52950   0.25000   0.00460
O2   0.44820   0.75550   0.25000   0.00470
O3   0.78560   0.00940   0.90920   0.00590
FO   0.90460   0.75310   0.06370   0.01100