data_global
_chemical_name_mineral 'Quartz'
loop_
_publ_author_name
'Levien L'
'Prewitt C T'
'Weidner D J'
_journal_name_full 'American Mineralogist'
_journal_volume 65 
_journal_year 1980
_journal_page_first 920
_journal_page_last 930
_publ_section_title
;
 Structure and elastic properties of quartz at pressure
 P = 1 atm
;
_chemical_formula_sum 'Si O2'
_cell_length_a 4.916
_cell_length_b 4.916
_cell_length_c 5.4054
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 113.131
_exptl_crystal_density_diffrn      2.646
_symmetry_space_group_name_H-M 'P 32 2 1'
loop_
_symmetry_equiv_pos_as_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   0.46970   0.00000   0.00000
O   0.41350   0.26690   0.11910
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
Si 0.00854 0.00716 0.00725 0.00358 -0.00001 -0.00002
O 0.01745 0.01322 0.01229 0.00973 -0.00291 -0.00408

