data_global
_chemical_name_mineral 'Beryl'
loop_
_publ_author_name
'Adamo I'
'Gatta G D'
'Rotiroti N'
'Diella V'
'Pavese A'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 72 
_journal_year 2008
_journal_page_first 799
_journal_page_last 808
_publ_section_title
;
 Gemmological investigation of a synthetic blue beryl: a multi-methodological study
 Note: Sample: M2-1
;
_database_code_amcsd 0019164
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Be2.859 Cu.141) (Al1.884 Fe.116) Si6 O18.44 Li.12 H.88'
_cell_length_a 9.2502
_cell_length_b 9.2502
_cell_length_c 9.2184
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 683.107
_exptl_crystal_density_diffrn      2.709
_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
Be   0.50000   0.00000   0.25000   0.95300   0.00880
Cu   0.50000   0.00000   0.25000   0.04700   0.00880
Al   0.66667   0.33333   0.25000   0.94200   0.00550
Fe   0.66667   0.33333   0.25000   0.05800   0.00550
Si   0.38706   0.11623   0.00000   1.00000   0.00570
O1   0.30799   0.23577   0.00000   1.00000   0.01300
O2   0.49789   0.14549   0.14496   1.00000   0.01040
Wat   0.00000   0.00000   0.25000   0.44000   0.08000
LiM   0.00000   0.00000   0.00000   0.12000   0.07000
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
Be 0.01260 0.00500 0.00600 0.00250 0.00000 0.00000
Cu 0.01260 0.00500 0.00600 0.00250 0.00000 0.00000
Al 0.00610 0.00610 0.00420 0.00310 0.00000 0.00000
Fe 0.00610 0.00610 0.00420 0.00310 0.00000 0.00000
Si 0.00600 0.00610 0.00540 0.00330 0.00000 0.00000
O1 0.01200 0.01080 0.01900 0.00770 0.00000 0.00000
O2 0.01280 0.01070 0.00940 0.00710 -0.00390 -0.00260