data_global
_chemical_name_mineral 'Beryl'
loop_
_publ_author_name
'Aurisicchio C'
'Fioravanti G'
'Grubessi O'
'Zanazzi P F'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 826
_journal_page_last 837
_publ_section_title
;
 Reappraisal of the crystal chemistry of beryl
 Sample: 7
;
_database_code_amcsd 0001177
_chemical_compound_source 'Violet Claims, Wah Wah Mountains, Beaver County, Utah, USA'
_chemical_formula_sum 'Si6.045 Be2.94 Li.012 Al1.721 Fe.172 Mn.05 Mg.024 Ti.038 O18 Na.053 K.026 Cs.013 Rb.003'
_cell_length_a 9.2364
_cell_length_b 9.2364
_cell_length_c 9.1933
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 679.215
_exptl_crystal_density_diffrn      2.688
_symmetry_space_group_name_H-M 'P 6/m c c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,-z'
  'x-y,x,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,-z'
  'y,-x+y,z'
  '-x+y,y,1/2+z'
  'x-y,-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_occupancy
_atom_site_U_iso_or_equiv
Si1   0.38640   0.11470   0.00000   1.00000 ?
Be   0.50000   0.00000   0.25000   0.98000   0.00600
Li   0.50000   0.00000   0.25000   0.00400   0.00600
Si2   0.50000   0.00000   0.25000   0.01500   0.00600
Al1   0.50000   0.00000   0.25000   0.00100   0.00600
Al2   0.66667   0.33333   0.25000   0.85900 ?
Fe1   0.66667   0.33333   0.25000   0.01500 ?
Fe2   0.66667   0.33333   0.25000   0.07100 ?
Mn   0.66667   0.33333   0.25000   0.02500 ?
Mg   0.66667   0.33333   0.25000   0.01200 ?
Ti   0.66667   0.33333   0.25000   0.01900 ?
O1   0.30950   0.23590   0.00000   1.00000 ?
O2   0.49760   0.14450   0.14510   1.00000 ?
Na   0.00000   0.00000   0.25000   0.05300 ?
K   0.00000   0.00000   0.25000   0.02600 ?
Cs   0.00000   0.00000   0.25000   0.01300 ?
Rb   0.00000   0.00000   0.25000   0.00300 ?
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 0.00450 0.00410 0.00310 0.00230 0.00000 0.00000
Al2 0.00500 0.00500 0.00360 0.00250 0.00000 0.00000
Fe1 0.00500 0.00500 0.00360 0.00250 0.00000 0.00000
Fe2 0.00500 0.00500 0.00360 0.00250 0.00000 0.00000
Mn 0.00500 0.00500 0.00360 0.00250 0.00000 0.00000
Mg 0.00500 0.00500 0.00360 0.00250 0.00000 0.00000
Ti 0.00500 0.00500 0.00360 0.00250 0.00000 0.00000
O1 0.01130 0.00900 0.01290 0.00740 0.00000 0.00000
O2 0.00910 0.00750 0.00550 0.00460 -0.00240 -0.00050
Na 0.00560 0.00560 0.05670 0.00280 0.00000 0.00000
K 0.00560 0.00560 0.05670 0.00280 0.00000 0.00000
Cs 0.00560 0.00560 0.05670 0.00280 0.00000 0.00000
Rb 0.00560 0.00560 0.05670 0.00280 0.00000 0.00000