#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000359.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_9000359
loop_
_publ_author_name
'Sueno, S.'
'Cameron, M.'
'Papike, J. J.'
'Prewitt, C. T.'
_publ_section_title
;
 The high temperature crystal chemistry of tremolite
 T = 400 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              649
_journal_page_last               664
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Ca2 H2 Mg5 O24 Si8'
_chemical_name_mineral           Tremolite
_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                 104.57
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.86
_cell_length_b                   18.118
_cell_length_c                   5.285
_cell_volume                     913.769
_database_code_amcsd             0000368
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    2.953
_cod_original_cell_volume        913.768
_cod_original_formula_sum        'Si8 Mg5 Ca2 O24 H2'
_cod_database_code               9000359
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_type_symbol
_atom_site_attached_hydrogens
Si1 0.27980 0.08390 0.29550 Si 0
Si2 0.28820 0.17070 0.80320 Si 0
Mg1 0.00000 0.08770 0.50000 Mg 0
Mg2 0.00000 0.17700 0.00000 Mg 0
Mg3 0.00000 0.00000 0.00000 Mg 0
Ca4 0.00000 0.27760 0.50000 Ca 0
O1 0.11170 0.08620 0.21710 O 0
O2 0.11900 0.17120 0.72350 O 0
O-H3 0.11040 0.00000 0.71570 O 1
O4 0.36580 0.24700 0.79510 O 0
O5 0.34510 0.13260 0.09500 O 0
O6 0.34290 0.11920 0.58440 O 0
O7 0.33540 0.00000 0.29460 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
;
2023-05-10T18:46:10+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
;
2024-08-02T12:19:42+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000368
