#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007616.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_9007616
loop_
_publ_author_name
'Alberti, A.'
_publ_section_title
;
 Crystal structure of ferrisicklerite, Li<1(Fe3+,Mn2+)PO4
 Locality: Sidi-Bou-Othmane, Jebilet, Morocco
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2761
_journal_page_last               2764
_journal_paper_doi               10.1107/S0567740876008832
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum
'Ca0.017 Fe0.614 Li0.301 Mg0.036 Mn0.333 Na0.014 O4 P0.965'
_chemical_name_mineral           Ferrisicklerite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.918
_cell_length_b                   10.037
_cell_length_c                   4.798
_cell_volume                     284.996
_exptl_crystal_density_diffrn    3.506
_cod_original_formula_sum
'Li.301 Na.014 Fe.614 Mn.333 Mg.036 Ca.017 P.965 O4'
_cod_database_code               9007616
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,1/2+y,1/2-z
-x,1/2-y,1/2+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
Fe3+M2 0.00834 0.00817 0.00991 0.00000 0.00000 -0.00146
MnM2 0.00834 0.00817 0.00991 0.00000 0.00000 -0.00146
MgM2 0.00834 0.00817 0.00991 0.00000 0.00000 -0.00146
CaM2 0.00834 0.00817 0.00991 0.00000 0.00000 -0.00146
Fe2+M2 0.00834 0.00817 0.00991 0.00000 0.00000 -0.00146
P 0.00798 0.00612 0.00816 0.00000 0.00000 -0.00024
O1 0.01597 0.01837 0.01026 0.00000 0.00000 -0.00122
O2 0.01437 0.00919 0.02134 0.00000 0.00000 0.00244
O3 0.01348 0.01531 0.01423 0.00331 -0.00201 0.00098
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
LiM1 0.00000 0.00000 0.00000 0.30100 0.02533
NaM1 0.00000 0.00000 0.00000 0.01350 0.02533
Fe3+M2 0.25000 0.27815 -0.03639 0.60700 0.00798
MnM2 0.25000 0.27815 -0.03639 0.33300 0.00798
MgM2 0.25000 0.27815 -0.03639 0.03600 0.00798
CaM2 0.25000 0.27815 -0.03639 0.01700 0.00798
Fe2+M2 0.25000 0.27815 -0.03639 0.00700 0.00798
P 0.25000 0.09593 0.41110 0.96500 0.00684
O1 0.25000 0.11485 -0.27659 1.00000 0.01545
O2 0.25000 0.44926 0.17125 1.00000 0.01507
O3 0.04701 0.16877 0.26785 1.00000 0.01482