#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/27/9012765.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_9012765
loop_
_publ_author_name
'Sabelli, C.'
_publ_section_title
;
 La struttura della darapskite
;
_journal_name_full               'Atti della Accademia Nazionale dei Lincei'
_journal_page_first              874
_journal_page_last               887
_journal_volume                  42
_journal_year                    1967
_chemical_formula_sum            'H2 N Na3 O8 S'
_chemical_name_mineral           Darapskite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.78
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.564
_cell_length_b                   6.911
_cell_length_c                   5.194
_cell_volume                     369.808
_database_code_amcsd             0012051
_exptl_crystal_density_diffrn    2.201
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Na3 S N O8 H2'
_cod_database_code               9012765
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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
Na1 0.27460 0.49470 0.13530 0.02305 Na 0
Na2 0.59470 0.25000 0.27290 0.02077 Na 0
S 0.57880 0.75000 0.32200 0.01051 S 0
N 0.88130 0.25000 0.42750 0.02394 N 0
O1 0.63460 0.57510 0.23250 0.02799 O 0
O2 0.43600 0.75000 0.21980 0.02102 O 0
O3 0.39620 0.25000 0.38630 0.02090 O 0
O4 0.82950 0.25000 0.18970 0.02812 O 0
Wat5 0.11340 0.25000 0.04410 0.02609 O 2
O6 0.99980 0.25000 0.49820 0.04167 O 0
O7 0.18620 0.75000 0.40360 0.02964 O 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
;
2023-05-10T18:54:14+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 0012051
