#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000177.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_9000177
loop_
_publ_author_name
'Papike, J. J.'
'Clark, J. R.'
_publ_section_title
;
 The crystal structure and cation distribution of glaucophane
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1156
_journal_page_last               1173
_journal_volume                  53
_journal_year                    1968
_chemical_formula_sum            'Al1.82 Ca0.04 Fe0.79 H2 Mg2.39 Na1.96 O24 Si8'
_chemical_name_mineral           Glaucophane
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.67
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.541
_cell_length_b                   17.740
_cell_length_c                   5.295
_cell_volume                     870.830
_database_code_amcsd             0000182
_exptl_crystal_density_diffrn    3.084
_cod_original_formula_sum        'Mg2.39 Fe.79 Al1.82 (Na1.96 Ca.04) Si8 O24 H2'
_cod_database_code               9000177
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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
Mg1 0.00000 0.09080 0.50000 0.84000 0.00481 Mg 0
Fe1 0.00000 0.09080 0.50000 0.16000 0.00481 Fe 0
Al2 0.00000 0.18070 0.00000 0.91000 0.00329 Al 0
Fe2 0.00000 0.18070 0.00000 0.09000 0.00329 Fe 0
Mg3 0.00000 0.00000 0.00000 0.71000 0.00304 Mg 0
Fe3 0.00000 0.00000 0.00000 0.29000 0.00304 Fe 0
Na4 0.00000 0.27720 0.50000 0.98000 0.01013 Na 0
Ca4 0.00000 0.27720 0.50000 0.02000 0.01013 Ca 0
Si1 0.28310 0.08710 0.29310 1.00000 0.00393 Si 0
Si2 0.29200 0.17300 0.80870 1.00000 0.00367 Si 0
O1 0.10920 0.09270 0.20370 1.00000 0.00633 O 0
O2 0.11770 0.17140 0.74800 1.00000 0.00633 O 0
O-H3 0.11260 0.00000 0.70880 1.00000 0.00823 O 1
O4 0.36790 0.25290 0.80580 1.00000 0.00773 O 0
O5 0.35480 0.13180 0.08930 1.00000 0.00811 O 0
O6 0.34070 0.12240 0.58140 1.00000 0.00861 O 0
O7 0.33170 0.00000 0.30180 1.00000 0.00836 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
;
2023-05-10T18:45:51+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 0000182
