#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/51/9015172.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_9015172
loop_
_publ_author_name
'Hatert, F.'
'Ottolini, L.'
'Wouters, J.'
'Fontan, F.'
_publ_section_title
;
 A structural study of the lithiophilite-sicklerite series
 Sample 3, yellow
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              843
_journal_page_last               854
_journal_paper_doi               10.3749/canmin.50.4.843
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'Koktokay No. 3 granitic pegmatite, Altai Mountains, northwestern China'
_chemical_formula_sum            'Fe0.2 Li0.84 Mn0.8 O4 P'
_chemical_name_mineral           Sicklerite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7403
_cell_length_b                   10.4145
_cell_length_c                   6.0795
_cell_formula_units_Z            4
_cell_volume                     300.132
_database_code_amcsd             0019731
_exptl_crystal_density_diffrn    3.451
_cod_original_formula_sum        'Li.84 (Mn.8 Fe.2) P O4'
_cod_database_code               9015172
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li1 0.01900 0.01650 0.01500 -0.00530 -0.00690 -0.00070
Mn2 0.00939 0.00782 0.00815 0.00033 0.00000 0.00000
Fe2 0.00939 0.00782 0.00815 0.00033 0.00000 0.00000
P 0.00666 0.00712 0.00762 0.00019 0.00000 0.00000
O1 0.00780 0.01400 0.01270 -0.00040 0.00000 0.00000
O2 0.01000 0.00800 0.01300 0.00090 0.00000 0.00000
O3 0.01010 0.01300 0.00980 0.00190 0.00030 0.00330
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
Li1 0.00000 0.00000 0.00000 0.84000 0.01690
Mn2 0.97167 0.28160 0.25000 0.80000 0.00845
Fe2 0.97167 0.28160 0.25000 0.20000 0.00845
P 0.41062 0.09310 0.25000 1.00000 0.00713
O1 0.73080 0.09807 0.25000 1.00000 0.01150
O2 0.20810 0.45573 0.25000 1.00000 0.01030
O3 0.27722 0.16258 0.04900 1.00000 0.01094
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019731
