#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009374.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009374
loop_
_publ_author_name
'Giuseppetti, G.'
'Mazzi, F.'
'Tadini, C.'
'Galli, E.'
_publ_section_title
;
 The revised crystal structure of roggianite: Ca2[Be(OH)2Al2Si4O13]<2.5H2O
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              307
_journal_page_last               314
_journal_volume                  1991
_journal_year                    1991
_chemical_compound_source        'Val Vigezzo, Novara, Italy'
_chemical_formula_sum            'Al2 Be Ca2 H7.56 O17.34 Si4'
_chemical_name_mineral           Roggianite
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.33
_cell_length_b                   18.33
_cell_length_c                   9.16
_cell_volume                     3077.658
_database_code_amcsd             0014856
_exptl_crystal_density_diffrn    2.333
_cod_original_formula_sum        'Ca2 Be O17.34 H7.56 Al2 Si4'
_cod_database_code               9009374
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.17690 0.17690 0.25000 1.00000 0.01700 Ca 0
Be 0.26190 0.23810 0.00000 1.00000 0.01800 Be 0
O6 0.29350 0.20650 0.15120 1.00000 0.01700 O 0
H1 0.32400 0.17600 0.14500 1.00000 0.03000 H 0
Al 0.21770 0.00000 0.25000 1.00000 0.01100 Al 0
Si1 0.10440 0.28100 0.00000 1.00000 0.01200 Si 0
Si2 0.11590 0.04080 0.00000 1.00000 0.01000 Si 0
O1 0.13530 0.36470 0.00000 1.00000 0.01600 O 0
O2 0.16410 0.05790 0.14570 1.00000 0.01600 O 0
O3 0.05790 0.26730 0.14610 1.00000 0.02200 O 0
O4 0.04510 0.09360 0.00000 1.00000 0.02100 O 0
O5 0.17250 0.22460 0.00000 1.00000 0.01500 O 0
Wat1 0.40900 0.09100 0.15400 0.49000 0.14000 O 2
Wat2 0.37500 0.07900 0.00000 0.27000 0.13000 O 2
Wat3 0.44500 0.05500 0.26400 0.41000 0.22000 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:16+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014856
