data_global
_chemical_name_mineral 'Quartz'
loop_
_publ_author_name
'Rosa A L'
'El-Barbary A A'
'Heggie M I'
'Briddon P R'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 32 
_journal_year 2005
_journal_page_first 323
_journal_page_last 331
_publ_section_title
;
 Structural and thermodynamic properties of water related defects in alpha-quartz
 Note: Hypothetical structure derived using density-functional theory
;
_database_code_amcsd 0008971
_chemical_formula_sum 'Si O2'
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 5.46
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 117.269
_exptl_crystal_density_diffrn      2.552
_symmetry_space_group_name_H-M 'P 32 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,2/3-z'
  '-y,x-y,2/3+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,1/3+z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si   0.47110   0.00000   0.00000
O   0.41230   0.26610   0.11860