data_global
_chemical_name_mineral 'Beryl'
loop_
_publ_author_name
'Groat L A'
'Rossman G R'
'Dyar M D'
'Turner D'
'Piccoli P M B'
'Schultz A J'
'Ottolini L'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 48 
_journal_year 2010
_journal_page_first 597
_journal_page_last 613
_publ_section_title
;
 Crystal chemistry of dark blue aquamarine from the True Blue showing,
 Yukon Territory, Canada
 Note: neutron
;
_database_code_amcsd 0006283
_chemical_compound_source 'True Blue showing, Yukon Territory, Canada'
_chemical_formula_sum 'Be3 Al1.356 Mg.258 Fe.384 Si6 O18.912 Na.432 H10.944'
_cell_length_a 9.258
_cell_length_b 9.258
_cell_length_c 9.156
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 679.627
_exptl_crystal_density_diffrn      2.851
_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   1.00000   0.00730
Al   0.33333   0.66667   0.25000   0.67800   0.00560
Mg   0.33333   0.66667   0.25000   0.12900   0.00560
Fe   0.33333   0.66667   0.25000   0.19200   0.00560
Si   0.38550   0.11230   0.00000   1.00000   0.00520
O1   0.30470   0.23020   0.00000   1.00000   0.01130
O2   0.49500   0.14196   0.14519   1.00000   0.00890
Na   0.00000   0.00000   0.00000   0.43200   0.01100
OW   0.00000   0.00000   0.25000   0.91200   0.01860
H   0.02500   0.09400   0.18100   0.91200   0.05200
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 0.00780 0.00740 0.00670 0.00370 0.00000 0.00000
Al 0.00560 0.00560 0.00560 0.00280 0.00000 0.00000
Mg 0.00560 0.00560 0.00560 0.00280 0.00000 0.00000
Fe 0.00560 0.00560 0.00560 0.00280 0.00000 0.00000
Si 0.00570 0.00520 0.00500 0.00290 0.00000 0.00000
O1 0.01180 0.01120 0.01510 0.00890 0.00000 0.00000
O2 0.01100 0.01240 0.00610 0.00800 -0.00110 -0.00060
Na 0.00900 0.00900 0.01500 0.00400 0.00000 0.00000
OW 0.02100 0.02100 0.01400 0.01050 0.00000 0.00000