#------------------------------------------------------------------------------
#$Date: 2025-11-01 14:29:51 +0200 (Sat, 01 Nov 2025) $
#$Revision: 303136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004105.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_9004105
loop_
_publ_author_name
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal chemistry of the amphiboles: V. The structure and
 chemistry of arfvedsonite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              346
_journal_page_last               356
_journal_volume                  14
_journal_year                    1976
_chemical_formula_sum
'Al0.306 Ca0.158 Fe4.52 H2 K1.414 Mg0.11 Mn0.13 Na2.428 O24 Si7.84 Ti0.094'
_chemical_name_mineral           Arfvedsonite
_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                 104.101
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.007
_cell_length_b                   18.077
_cell_length_c                   5.332
_cell_volume                     935.477
_database_code_amcsd             0005126
_exptl_crystal_density_diffrn    3.545
_cod_original_formula_sum
'Si7.84 Al.306 Fe4.52 Ti.094 Mn.13 Mg.11 Na2.428 Ca.158 K1.414 O24 H2'
_cod_database_code               9004105
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
SiT1 0.27380 0.08618 0.29170 0.96000 ? Si 0
AlT1 0.27380 0.08618 0.29170 0.04000 ? Al 0
SiT2 0.28640 0.17104 0.80180 1.00000 ? Si 0
FeM1 0.00000 0.09205 0.50000 1.00000 ? Fe 0
FeM2 0.00000 0.18443 0.00000 0.88000 ? Fe 0
AlM2 0.00000 0.18443 0.00000 0.07300 ? Al 0
TiM2 0.00000 0.18443 0.00000 0.04700 ? Ti 0
FeM3 0.00000 0.00000 0.00000 0.76000 ? Fe 0
MnM3 0.00000 0.00000 0.00000 0.13000 ? Mn 0
MgM3 0.00000 0.00000 0.00000 0.11000 ? Mg 0
NaM4 0.00000 0.27790 0.50000 0.92100 ? Na 0
CaM4 0.00000 0.27790 0.50000 0.07900 ? Ca 0
NaAm 0.01720 0.50000 0.04020 0.29300 0.01621 Na 0
KAm 0.01720 0.50000 0.04020 0.70700 0.01621 K 0
O1 0.10960 0.09140 0.20820 1.00000 ? O 0
O2 0.12010 0.17310 0.73320 1.00000 ? O 0
O-H3 0.10740 0.00000 0.70670 1.00000 ? O 1
O4 0.36430 0.24730 0.79840 1.00000 ? O 0
O5 0.34400 0.12730 0.08270 1.00000 ? O 0
O6 0.33630 0.11720 0.58410 1.00000 ? O 0
O7 0.32620 0.00000 0.29880 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
;
2023-05-10T18:48:41+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 0005126
2 ROD 1000421
3 ROD 1000655
