#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000032.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_9000032
loop_
_publ_author_name
'Pabst, A.'
_publ_section_title
;
 Some computations on svanbergite, woodhouseite and alunite
 trial C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              16
_journal_page_last               30
_journal_volume                  32
_journal_year                    1947
_chemical_formula_sum            'Al3 H6 O14 P S Sr'
_chemical_name_mineral           Svanbergite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                60.63
_cell_angle_beta                 60.63
_cell_angle_gamma                60.63
_cell_formula_units_Z            1
_cell_length_a                   6.89
_cell_length_b                   6.89
_cell_length_c                   6.89
_cell_volume                     234.573
_database_code_amcsd             0000035
_exptl_crystal_density_diffrn    3.268
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Sr Al3 (S P) O14 H6'
_cod_database_code               9000032
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-z,-y
-z,-x,-y
y,x,z
y,z,x
-z,-y,-x
-x,-y,-z
x,z,y
z,x,y
-y,-x,-z
-y,-z,-x
z,y,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Sr 0.00000 0.00000 0.00000 1.00000 Sr 0
Al 0.50000 0.00000 0.00000 1.00000 Al 0
S 0.29000 0.29000 0.29000 0.50000 S 0
P 0.29000 0.29000 0.29000 0.50000 P 0
O1 0.38000 0.38000 0.38000 1.00000 O 0
O 0.50000 0.14000 0.14000 1.00000 O 0
O-H -0.14000 0.28000 0.28000 1.00000 O 1
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
;
2023-05-10T18:45:39+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 0000035
