#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001120.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_9001120
loop_
_publ_author_name
'MacKinney, J. A.'
'Mora, C. I.'
'Bailey, S. W.'
_publ_section_title
;
 Structure and crystal chemistry of clintonite
 Sample from Ertsberg, Irian Jaya
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               375
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'Al3.64 Ca Fe0.15 H2 Mg2.09 O12 Si1.12'
_chemical_name_mineral           Clintonite-1M
_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                 100.30
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.199
_cell_length_b                   9.005
_cell_length_c                   9.812
_cell_volume                     451.966
_database_code_amcsd             0001142
_exptl_crystal_density_diffrn    3.108
_cod_original_formula_sum        'Si1.12 Al3.64 Fe.15 Mg2.09 Ca O12 H2'
_cod_database_code               9001120
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_type_symbol
_atom_site_attached_hydrogens
Si 0.57030 0.16700 0.21000 0.28000 Si 0
Al 0.57030 0.16700 0.21000 0.70000 Al 0
Fe 0.57030 0.16700 0.21000 0.02000 Fe 0
Mg1 0.00000 0.50000 0.50000 0.75000 Mg 0
Al1 0.00000 0.50000 0.50000 0.18000 Al 0
Fe1 0.00000 0.50000 0.50000 0.07000 Fe 0
Mg2 0.50000 0.32920 0.50000 0.67000 Mg 0
Al2 0.50000 0.32920 0.50000 0.33000 Al 0
Ca 0.50000 0.50000 0.00000 1.00000 Ca 0
O1 0.42600 0.00000 0.15280 1.00000 O 0
O2 0.86310 0.18760 0.15130 1.00000 O 0
O3 0.63110 0.16850 0.38870 1.00000 O 0
O-h 0.62810 0.50000 0.39810 1.00000 O 0
H 0.08800 0.00000 0.30300 1.00000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:39:32+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:56+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh' -> 'O-h'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001142
