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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012897.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_9012897
loop_
_publ_author_name
'Yakubovich, O. V.'
'Urusov, V. S.'
_publ_section_title
;The structure and electron density of Fe2+ -bearing tavorite in relation to
 the genetic crystal chemistry of secondary phosphates of lithium pegmatites
;
_journal_name_full               'Geochemistry International'
_journal_page_first              630
_journal_page_last               638
_journal_volume                  35
_journal_year                    1997
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H Li O5 P'
_chemical_name_mineral           Tavorite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.15
_cell_angle_beta                 97.90
_cell_angle_gamma                106.52
_cell_length_a                   5.347
_cell_length_b                   7.284
_cell_length_c                   5.132
_cell_formula_units_Z            1
_cell_volume                     175.051
_database_code_amcsd             0012660
_exptl_crystal_density_diffrn    1.658
_cod_original_formula_sum        'Li Fe P O5 H'
_cod_database_code               9012897
loop_
_space_group_symop_operation_xyz
x,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
Li1 0.60710 0.18200 0.25400 0.38500 0.01773
Li2 0.63100 0.29500 0.27800 0.11500 0.01520
Fe1 0.00000 0.50000 0.00000 0.33333 0.00570
Fe2 0.00000 0.00000 0.00000 0.33333 0.00507
Fe3 0.00000 0.50000 0.50000 0.33333 0.00380
P 0.63897 0.76670 0.32444 0.50000 0.00519
O1 0.65990 0.87800 0.11420 0.50000 0.00874
O2 0.34130 0.66000 0.31070 0.50000 0.00899
O3 0.94780 0.27430 0.15210 0.50000 0.00912
O4 0.78790 0.61220 0.26620 0.50000 0.01077
O5 0.24240 0.07110 0.36750 0.50000 0.00925
H 0.04000 0.27000 0.32000 0.50000 0.02660
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012660
