#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010482.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_9010482
loop_
_publ_author_name
'Gatta, G. D.'
'Rotiroti, N.'
'McIntyre, G. J.'
'Guastoni, A.'
'Nestola, F.'
_publ_section_title
;
 New insights into the crystal chemistry of epididymite and eudidymite
 from Malosa, Malawi: A single-crystal neutron diffraction study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1158
_journal_page_last               1165
_journal_paper_doi               10.2138/am.2008.2965
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Malosa, Malawi'
_chemical_formula_sum            'Be H Na O8 Si3'
_chemical_name_mineral           Epididymite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7334
_cell_length_b                   13.6298
_cell_length_c                   7.3467
_cell_volume                     1275.047
_database_code_amcsd             0004614
_exptl_crystal_density_diffrn    2.555
_cod_original_formula_sum        'Na Be Si3 O8 H'
_cod_database_code               9010482
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.10285 0.06934 0.50192 0.02660 Na 0
Be 0.49472 -0.00042 0.34273 0.00670 Be 0
Si1 0.15908 0.13780 0.01543 0.00510 Si 0
Si2 0.34260 0.13635 0.73115 0.00540 Si 0
Si3 0.33173 0.13741 0.30525 0.00590 Si 0
O1 0.12005 0.25000 0.00001 0.01390 O 0
O2 0.21704 0.12240 0.21004 0.01180 O 0
O3 0.06068 0.06612 0.00658 0.00720 O 0
O4 0.23777 0.11405 0.84938 0.01480 O 0
O5 0.43489 0.06457 0.78946 0.00900 O 0
O6 0.37761 0.25000 0.76529 0.01200 O 0
O7 0.30497 0.12340 0.52074 0.01060 O 0
O8 0.37000 0.25000 0.26883 0.01150 O 0
O9 0.41552 0.06300 0.22624 0.00950 O 0
OW 0.05713 0.25000 0.48974 0.02880 O 0
H1 0.00647 0.25000 0.58561 0.05150 H 0
H2 0.01340 0.25000 0.38486 0.05860 H 0
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:52:35+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 0004614
