#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005137.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_9005137
loop_
_publ_author_name
'Weiss, Z.'
'Rieder, M.'
'Smrcok, L.'
'Petricek, V.'
'Bailey, S. W.'
_publ_section_title
;
 Refinement of the crystal structures of two "protolithionites"
 Sample : 3T
 Note: x-coordinate of M3 changed in order to obey symmetry constraints
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              493
_journal_page_last               502
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum
;Al1.71 Ca0.01 F1.06 Fe1.59 H0.94 K0.92 Li0.37 Mn0.03 Na0.03 O10.94 Rb0.04
 Si2.97
;
_chemical_name_mineral           Protolithionite
_space_group_IT_number           151
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.309
_cell_length_b                   5.309
_cell_length_c                   29.818
_cell_volume                     727.838
_database_code_amcsd             0006482
_exptl_crystal_density_diffrn    3.143
_cod_original_formula_sum
'(K.92 Na.03 Rb.04 Ca.01) Fe1.59 Mn.03 Li.37 Al1.71 Si2.97 O10.94 (F1.06 H.94)'
_cod_database_code               9005137
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,y,1/3-z
-y,x-y,1/3+z
-y,-x,2/3-z
-x+y,-x,2/3+z
x,x-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
KMi -0.11780 0.11780 0.83330 0.92000 K 0
NaMi -0.11780 0.11780 0.83330 0.03000 Na 0
RbMi -0.11780 0.11780 0.83330 0.04000 Rb 0
CaMi -0.11780 0.11780 0.83330 0.01000 Ca 0
FeM1 0.89760 0.44880 0.00000 0.67000 Fe 0
MnM1 0.89760 0.44880 0.00000 0.01000 Mn 0
LiM1 0.89760 0.44880 0.00000 0.12000 Li 0
AlM2 0.23560 0.11780 0.00000 0.68000 Al 0
FeM2 0.23560 0.11780 0.00000 0.25000 Fe 0
MnM2 0.23560 0.11780 0.00000 0.01000 Mn 0
FeM3 0.56120 0.78060 0.00000 0.67000 Fe 0
MnM3 0.56120 0.78060 0.00000 0.01000 Mn 0
LiM3 0.56120 0.78060 0.00000 0.25000 Li 0
SiT1 0.22120 -0.20930 -0.09130 0.71500 Si 0
AlT1 0.22120 -0.20930 -0.09130 0.28500 Al 0
SiT2 0.54960 0.44540 -0.09110 0.77000 Si 0
AlT2 0.54960 0.44540 -0.09110 0.23000 Al 0
O1 0.23300 -0.18730 -0.03620 1.00000 O 0
O2 0.53720 0.42690 -0.03560 1.00000 O 0
O3 0.36640 0.11990 -0.11320 1.00000 O 0
O4 -0.11630 0.59630 -0.10950 1.00000 O 0
O5 0.40700 -0.36220 -0.10990 1.00000 O 0
O-H -0.06830 0.11370 -0.03430 0.47000 O 1
F -0.06830 0.11370 -0.03430 0.53000 F 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
;
2023-05-18T11:39:01+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
;
2024-08-02T12:20:52+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006482
