data_global
_chemical_name_mineral 'Roggianite'
loop_
_publ_author_name
'Giuseppetti G'
'Mazzi F'
'Tadini C'
'Galli E'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1991 
_journal_year 1991
_journal_page_first 307
_journal_page_last 314
_publ_section_title
;
 The revised crystal structure of roggianite: Ca2[Be(OH)2Al2Si4O13]<2.5H2O
;
_database_code_amcsd 0014856
_chemical_compound_source 'Val Vigezzo, Novara, Italy'
_chemical_formula_sum 'Ca2 Be O17.34 H6.68 Al2 Si4'
_cell_length_a 18.33
_cell_length_b 18.33
_cell_length_c 9.16
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3077.658
_exptl_crystal_density_diffrn      2.329
_symmetry_space_group_name_H-M 'I 4/m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,1/2+z'
  '1/2-y,1/2-x,+z'
  'y,x,1/2-z'
  '1/2+y,1/2+x,-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,1/2+z'
  '1/2+y,1/2+x,+z'
  '-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-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
Ca   0.17690   0.17690   0.25000   1.00000   0.01700
Be   0.26190   0.23810   0.00000   1.00000   0.01800
O6   0.29350   0.20650   0.15120   1.00000   0.01700
H1   0.32400   0.17600   0.14500   1.00000   0.03000
Al   0.21770   0.00000   0.25000   1.00000   0.01100
Si1   0.10440   0.28100   0.00000   1.00000   0.01200
Si2   0.11590   0.04080   0.00000   1.00000   0.01000
O1   0.13530   0.36470   0.00000   1.00000   0.01600
O2   0.16410   0.05790   0.14570   1.00000   0.01600
O3   0.05790   0.26730   0.14610   1.00000   0.02200
O4   0.04510   0.09360   0.00000   1.00000   0.02100
O5   0.17250   0.22460   0.00000   1.00000   0.01500
Wat1   0.40900   0.09100   0.15400   0.49000   0.14000
Wat2   0.37500   0.07900   0.00000   0.27000   0.13000
Wat3   0.44500   0.05500   0.26400   0.41000   0.22000
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
Ca 0.01960 0.01960 0.01140 -0.00700 0.00300 -0.00300
Be 0.01690 0.01690 0.02160 -0.00090 0.00000 0.00000
O6 0.01810 0.01818 0.01460 0.00440 -0.00270 0.00270
Al 0.01420 0.01090 0.00640 0.00000 0.00000 -0.00160
Si1 0.01400 0.01385 0.00750 -0.00290 0.00000 0.00000
Si2 0.01220 0.01010 0.00830 -0.00050 0.00000 0.00000
O1 0.01400 0.01400 0.01920 -0.00620 0.00000 0.00000
O2 0.02260 0.01400 0.01130 -0.00040 0.00340 -0.00190
O3 0.02880 0.02400 0.01330 -0.01260 0.00770 -0.00220
O4 0.01900 0.02330 0.02010 0.00430 0.00000 0.00000
O5 0.01690 0.01490 0.01430 -0.00340 0.00000 0.00000