#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001901.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_9001901
loop_
_publ_author_name
'Caballero, J. M.'
'Monge, A.'
'Iglesia, A. L.'
'Tornos, F.'
_publ_section_title
;Ferri-clinoholmquistite, Li2(Fe,Mg)3Fe2Si8O22(OH)2, a new Li clinoamphibole
 from the Pedriza Massif, Sierra de Guadarrama, Spanish Central System
;
_journal_name_full               'American Mineralogist'
_journal_page_first              167
_journal_page_last               171
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
;Al0.2 Ca0.04 F0.42 Fe2.89 H1.58 K0.06 Li3.21 Mg1.21 Mn0.07 Na1.18 O23.58 Si8
 Ti0.12 Zn0.02
;
_chemical_name_mineral           Ferri-clinoferroholmquistite
_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                 102.03
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.480
_cell_length_b                   17.845
_cell_length_c                   5.283
_cell_volume                     874.101
_database_code_amcsd             0001961
_exptl_crystal_density_diffrn    3.313
_cod_original_formula_sum
;Si8 Mg1.21 Fe2.89 Al.2 Ti.12 Zn.02 Li3.21 Mn.07 Na1.18 Ca.04 K.06 H1.58
 O23.58 F.42
;
_cod_database_code               9001901
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
Si1 0.28580 0.08630 0.27790 1.00000 ? Si 0
Si2 0.70320 0.17120 0.21300 1.00000 ? Si 0
Mg1 0.00000 0.08810 0.50000 0.60500 ? Mg 0
Fe1 0.00000 0.08810 0.50000 0.39500 ? Fe 0
Fe2 0.00000 0.18120 0.00000 0.83000 ? Fe 0
Al2 0.00000 0.18120 0.00000 0.10000 ? Al 0
Ti2 0.00000 0.18120 0.00000 0.06000 ? Ti 0
Zn2 0.00000 0.18120 0.00000 0.01000 ? Zn 0
Li3 0.00000 0.00000 0.00000 0.49000 ? Li 0
Fe3 0.00000 0.00000 0.00000 0.44000 ? Fe 0
Mn3 0.00000 0.00000 0.00000 0.07000 ? Mn 0
Na4 0.50000 0.22790 0.50000 0.15000 ? Na 0
Ca4 0.50000 0.22790 0.50000 0.02000 ? Ca 0
Li4* 0.50000 0.25110 0.50000 0.83000 0.01600 Li 0
NaAm 0.07870 0.50000 0.15660 0.44000 0.01000 Na 0
KAm 0.07870 0.50000 0.15660 0.03000 0.01000 K 0
LiAm* 0.03360 0.50000 0.07390 0.53000 0.01900 Li 0
H 0.21400 0.00000 0.74600 0.79000 0.03400 H 0
O1 0.11190 0.09100 0.20450 1.00000 ? O 0
O2 0.12140 0.17350 0.73160 1.00000 ? O 0
O3 0.11700 0.00000 0.70370 0.79000 ? O 0
F3 0.11700 0.00000 0.70370 0.21000 ? F 0
O4 0.37450 0.25040 0.78190 1.00000 ? O 0
O5 0.35470 0.12950 0.06420 1.00000 ? O 0
O6 0.34640 0.12030 0.56310 1.00000 ? O 0
O7 0.33940 0.00000 0.28030 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:16:35+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001961
