#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004103.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_9004103
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: X-ray 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             0005124
_exptl_crystal_density_diffrn    3.023
_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               9004103
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 0.28005 0.08417 0.29790 0.96000 ? Si 0
AlT1 0.28005 0.08417 0.29790 0.04000 ? Al 0
SiT2 0.28803 0.17132 0.80500 1.00000 ? Si 0
MgM1 0.00000 0.08821 0.50000 1.00000 ? Mg 0
MgM2 0.00000 0.17678 0.00000 1.00000 ? Mg 0
MgM3 0.00000 0.00000 0.00000 1.00000 ? Mg 0
CaM4 0.00000 0.27797 0.50000 0.90000 ? Ca 0
NaM4 0.00000 0.27797 0.50000 0.10000 ? Na 0
NaAm 0.04070 0.50000 0.08870 0.09000 0.02660 Na 0
KAm 0.04070 0.50000 0.08870 0.06000 0.02660 K 0
NaA2 0.00000 0.49010 0.00000 0.09000 0.02660 Na 0
KA2 0.00000 0.49010 0.00000 0.06000 0.02660 K 0
O1 0.11120 0.08580 0.21840 1.00000 ? O 0
O2 0.11890 0.17060 0.72470 1.00000 ? O 0
O-H3 0.10720 0.00000 0.71520 0.66600 ? O 1
F3 0.10720 0.00000 0.71520 0.32800 ? F 0
Cl3 0.10720 0.00000 0.71520 0.00600 ? Cl 0
O4 0.36460 0.24820 0.79310 1.00000 ? O 0
O5 0.34660 0.13410 0.10030 1.00000 ? O 0
O6 0.34370 0.11830 0.59130 1.00000 ? O 0
O7 0.33860 0.00000 0.29130 1.00000 ? 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
;
2023-05-10T18:48:40+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 0005124
