#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/19/9011930.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_9011930
loop_
_publ_author_name
'Yakubovich, O. V.'
'Bairakov, V. V.'
'Simonov, M. A.'
_publ_section_title
;
 Crystal structure of simferite Li(Mg,Fe3+,Mn3+)2[PO4]2
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              1119
_journal_page_last               1122
_journal_volume                  307
_journal_year                    1989
_chemical_formula_sum            'Fe0.3 Li0.5 Mg0.5 Mn0.2 O4 P'
_chemical_name_mineral           Simferite
_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                   4.7468
_cell_length_b                   10.101
_cell_length_c                   5.8992
_cell_formula_units_Z            4
_cell_volume                     282.851
_database_code_amcsd             0012480
_exptl_crystal_density_diffrn    3.249
_cod_original_formula_sum        'Li.5 (Mg.5 Fe.3 Mn.2) P O4'
_cod_database_code               9011930
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Li 0.00000 0.00000 0.00000 0.50000 0.01520
Mg -0.02420 0.27780 0.25000 0.50000 0.00975
Fe3+ -0.02420 0.27780 0.25000 0.30000 0.00975
Mn3+ -0.02420 0.27780 0.25000 0.20000 0.00975
P 0.41730 0.09608 0.25000 1.00000 0.00798
O1 0.73570 0.10840 0.25000 1.00000 0.01254
O2 0.18090 0.45200 0.25000 1.00000 0.01317
O3 0.27630 0.16830 0.04620 1.00000 0.01343
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012480
