data_global
_chemical_name_mineral 'Beryl'
loop_
_publ_author_name
'Gatta G D'
'Nestola F'
'Bromiley G D'
'Mattauch S'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 29
_journal_page_last 34
_publ_section_title
;
 The real topological configuration of the extra-framework content in
 alkali-poor beryl: a multi-methodological study
;
_database_code_amcsd 0003994
_chemical_compound_source 'Shengus, Haramosh Mts, Gilgit, Northern Areas, Pakistan'
_chemical_formula_sum 'Al2 Be3 Si6 O18.34 H.672'
_cell_length_a 9.2099
_cell_length_b 9.2099
_cell_length_c 9.1894
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 675.037
_exptl_crystal_density_diffrn      2.675
_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
Al   0.66667   0.33333   0.25000   1.00000   0.00290
Be   0.50000   0.00000   0.25000   1.00000   0.00570
Si   0.38700   0.11570   0.00000   1.00000   0.00320
O1   0.30960   0.23610   0.00000   1.00000   0.00790
O2   0.49870   0.14540   0.14520   1.00000   0.00560
Ow   0.00000   0.00000   0.25000   0.34000   0.07100
H  -0.02870  -0.07090   0.33270   0.05600   0.04000
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
Al 0.00180 0.00180 0.00520 0.00090 0.00000 0.00000
Be 0.00650 0.00390 0.00590 0.00190 0.00000 0.00000
Si 0.00350 0.00290 0.00420 0.00230 0.00000 0.00000
O1 0.00750 0.00740 0.01190 0.00590 0.00000 0.00000
O2 0.00640 0.00460 0.00560 0.00270 -0.00310 -0.00160