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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/99/1539968.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1539968
loop_
_publ_author_name
'Yakubovich, O.V.'
'Urusov, V.S.'
_publ_section_title
;
 The crystal structure and electron density of Fe2+ bearing tavorite in
 relation to the genetic crystal chemistry of secondary phosphates of
 lithium pegmatites
;
_journal_name_full               Geokhimiya
_journal_page_first              720
_journal_page_last               729
_journal_volume                  1997
_journal_year                    1997
_chemical_formula_sum            'Fe H Li O5 P'
_chemical_name_systematic        'Li Fe (P O4) (O H)'
_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                 97.9
_cell_angle_gamma                106.52
_cell_formula_units_Z            2
_cell_length_a                   5.347
_cell_length_b                   7.284
_cell_length_c                   5.132
_cell_volume                     175.051
_citation_journal_id_ASTM        GEOKAQ
_cod_data_source_file            Yakubovich_GEOKAQ_1997_509.cif
_cod_data_source_block           H1Fe1Li1O5P1
_cod_original_formula_sum        'H1 Fe1 Li1 O5 P1'
_cod_database_code               1539968
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe3 Fe+2 0 0.5 0.5 0.0039 0.0
O4 O-2 0.7879 0.6122 0.2662 1 0.0
O5 O-2 0.2424 0.0711 0.3675 1 0.0
P1 P+5 0.63897 0.7667 0.32444 1 0.0
Fe1 Fe+3 0 0.5 0 1 0.0
Li2 Li+1 0.631 0.295 0.278 0.23 0.0
H1 H+1 0.04 0.27 0.32 1 0.0
O1 O-2 0.6599 0.878 0.1142 1 0.0
O2 O-2 0.3413 0.66 0.3107 1 0.0
O3 O-2 0.9478 0.2743 0.1521 1 0.0
Li1 Li+1 0.6071 0.182 0.254 0.77 0.0
Fe2 Fe+3 0 0 0 1 0.0
