#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001238.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_9001238
loop_
_publ_author_name
'Ghose, S.'
'Sen Gupta, P. K.'
'Boggs, R. C.'
'Schlemper, E. O.'
_publ_section_title
;
 Crystal chemistry of a nonstoichiometric carpholite,
 Kx(Mn2-x,Lix)Al4Si4O12(OH)4F4: A chain silicate related to pyroxenes
 Locality: Sawtooth batholith, Idaho, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1084
_journal_page_last               1090
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Al4 F2 H2 K0.65 Li0.336 Mn1.35 O8 Si2'
_chemical_name_mineral           Carpholite
_space_group_IT_number           68
_symmetry_space_group_name_Hall  'C 2 2 -1ac'
_symmetry_space_group_name_H-M   'C c c b :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.715
_cell_length_b                   20.302
_cell_length_c                   5.138
_cell_volume                     1430.635
_exptl_crystal_density_diffrn    4.030
_cod_original_sg_symbol_H-M      'C c c a'
_cod_original_formula_sum        'K.65 Mn1.35 Li.336 Al4 Si2 O8 F2 H2'
_cod_database_code               9001238
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
-x,y,-z
1/2-x,1/2+y,-z
-x,1/2+y,1/2+z
1/2-x,+y,1/2+z
x,-y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2-z
1/2+x,+y,1/2-z
-x,-y,z
1/2-x,1/2-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-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
K 0.00000 0.25000 0.75000 0.65000 ? K 0
Mn 0.00000 0.37733 0.25000 0.67500 ? Mn 0
Li 0.00090 0.37650 0.25800 0.16800 0.01900 Li 0
Al1 0.19536 0.25000 0.25000 1.00000 ? Al 0
Al2 0.00000 0.46136 0.75000 1.00000 ? Al 0
Si 0.19323 0.37902 0.91370 1.00000 ? Si 0
O1 0.20710 0.29943 0.93120 1.00000 ? O 0
O2 0.08050 0.39809 0.89970 1.00000 ? O 0
O3 0.24560 0.41057 0.17230 1.00000 ? O 0
O-h4 0.06890 0.46806 0.43230 1.00000 ? O 0
F 0.10260 0.30594 0.36670 1.00000 ? F 0
H 0.12500 0.46200 0.41540 1.00000 0.04500 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
;
2023-05-18T08:39:37+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
;
2024-08-02T12:19:59+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh4' -> 'O-h4'
;
