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#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2100916
loop_
_publ_author_name
'Streltsov, V. A.'
'Belokoneva, E. L.'
'Tsirelson, V. G.'
'Hansen, N. K.'
_publ_section_title
;
 Multipole analysis of the electron density in triphylite, LiFePO₄,
 using X-ray diffraction data
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              147
_journal_page_last               153
_journal_paper_doi               10.1107/S0108768192004701
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Fe Li O4 P'
_chemical_formula_weight         157.76
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.332(4)
_cell_length_b                   6.010(5)
_cell_length_c                   4.692(2)
_cell_volume                     291.40(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.6
_exptl_crystal_density_diffrn    3.6
_exptl_crystal_F_000             608
_cod_data_source_file            as0589.cif
_cod_original_formula_sum        'Fe1 Li1 O4 P1'
_cod_database_code               2100916
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li .0 .0 .0
Fe .28222(3) .25 .97472(6)
P .09486(5) .25 .41820(10)
O(1) .09678(15) .25 .7428(3)
O(2) .45710(14) .25 .2060(3)
O(3) .16558(10) .04646(16) .2848(2)
