#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004104
loop_
_publ_author_name
'Hawthorne, F. C.'
'Grundy, H. D.'
_publ_section_title
;
 The crystal chemistry of the amphiboles: IV. X-ray and neutron refinements
 of the crystal structure of tremolite
 Sample: Neutron data
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              334
_journal_page_last               345
_journal_volume                  14
_journal_year                    1976
_chemical_formula_sum
'Al0.16 Ca1.8 Cl0.012 F0.656 H1.332 K0.24 Mg5 Na0.56 O23.332 Si7.84'
_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                 104.79
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.863
_cell_length_b                   18.048
_cell_length_c                   5.285
_cell_volume                     909.600
_database_code_amcsd             0005125
_cod_original_formula_sum
'Si7.84 Al.16 Mg5 Ca1.8 Na.56 K.24 O23.332 F.656 Cl.012 H1.332'
_cod_database_code               9004104
loop_
_symmetry_equiv_pos_as_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
SiT1 0.27990 0.08424 0.29740 0.96000 ? Si 0
AlT1 0.27990 0.08424 0.29740 0.04000 ? Al 0
SiT2 0.28820 0.17133 0.80560 1.00000 ? Si 0
MgM1 0.00000 0.08830 0.50000 1.00000 ? Mg 0
MgM2 0.00000 0.17700 0.00000 1.00000 ? Mg 0
MgM3 0.00000 0.00000 0.00000 1.00000 ? Mg 0
CaM4 0.00000 0.27790 0.50000 0.90000 ? Ca 0
NaM4 0.00000 0.27790 0.50000 0.10000 ? Na 0
NaAm 0.04500 0.50000 0.10300 0.09000 0.01773 Na 0
KAm 0.04500 0.50000 0.10300 0.06000 0.01773 K 0
NaA2 0.00000 0.48970 0.00000 0.09000 0.01773 Na 0
KA2 0.00000 0.48970 0.00000 0.06000 0.01773 K 0
O1 0.11140 0.08570 0.21820 1.00000 ? O 0
O2 0.11870 0.17067 0.72510 1.00000 ? O 0
O-h3 0.10820 0.00000 0.71540 0.66600 ? O 0
F3 0.10820 0.00000 0.71540 0.32800 ? F 0
Cl3 0.10820 0.00000 0.71540 0.00600 ? Cl 0
O4 0.36420 0.24818 0.79280 1.00000 ? O 0
O5 0.34670 0.13391 0.09980 1.00000 ? O 0
O6 0.34370 0.11805 0.59100 1.00000 ? O 0
O7 0.33800 0.00000 0.29210 1.00000 ? O 0
H 0.20880 0.00000 0.76280 0.66600 ? 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
;
2023-05-18T08:40:44+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
;
2024-08-02T12:20:29+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 0005125
