#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005136.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_9005136
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 : 1M
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              493
_journal_page_last               502
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum
;Al1.49 Ca0.01 Cl0.03 F0.99 Fe2.02 H0.98 K0.92 Li0.33 Mg0.03 Mn0.07 Na0.09
 O10.98 Rb0.01 Si2.98
;
_chemical_name_mineral           Protolithionite
_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                 100.47
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3655
_cell_length_b                   9.293
_cell_length_c                   10.198
_cell_volume                     500.022
_database_code_amcsd             0006481
_exptl_crystal_density_diffrn    3.184
_cod_original_formula_sum
;K.92 Na.09 Ca.01 Rb.01 Al1.49 Mg.03 Fe2.02 Mn.07 Li.33 Si2.98 O10.98 (F.99
 Cl.03 H.98)
;
_cod_database_code               9005136
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_type_symbol
_atom_site_attached_hydrogens
KMi 0.00000 0.50000 0.00000 0.92000 K 0
NaMi 0.00000 0.50000 0.00000 0.09000 Na 0
CaMi 0.00000 0.50000 0.00000 0.01000 Ca 0
RbMi 0.00000 0.50000 0.00000 0.01000 Rb 0
AlM1 0.00000 0.00000 0.50000 0.11000 Al 0
MgM1 0.00000 0.00000 0.50000 0.01000 Mg 0
FeM1 0.00000 0.00000 0.50000 0.72000 Fe 0
MnM1 0.00000 0.00000 0.50000 0.03000 Mn 0
LiM1 0.00000 0.00000 0.50000 0.11000 Li 0
AlM2 0.00000 0.33070 0.50000 0.18000 Al 0
MgM2 0.00000 0.33070 0.50000 0.01000 Mg 0
FeM2 0.00000 0.33070 0.50000 0.65000 Fe 0
MnM2 0.00000 0.33070 0.50000 0.02000 Mn 0
LiM2 0.00000 0.33070 0.50000 0.11000 Li 0
SiT 0.07550 0.16660 0.22530 0.74500 Si 0
AlT 0.07550 0.16660 0.22530 0.25500 Al 0
O1 0.04870 0.00000 0.16760 1.00000 O 0
O2 0.30850 0.24660 0.16710 1.00000 O 0
O3 0.13210 0.16680 0.39050 1.00000 O 0
O-H 0.12450 0.50000 0.39290 0.49000 O 1
F 0.12450 0.50000 0.39290 0.49500 F 0
Cl 0.12450 0.50000 0.39290 0.01500 Cl 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
;
2024-08-02T12:20:51+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 0006481
