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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/08/1530891.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_1530891
loop_
_publ_author_name
'Torardi, C.C.'
'Reiff, W.M.'
'Takacs, L.'
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetism of Fe4 (O H)3 (P O4)3 and V4
 O (O H)2 (P O4)3: Chains of M2 O9 Dimers Connected by Hydroxyl Groups
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              203
_journal_page_last               215
_journal_volume                  82
_journal_year                    1989
_chemical_formula_sum            'Fe4 H3 O15 P3'
_chemical_name_systematic        'Fe4 (O H)3 (P O4)3'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.26
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.555
_cell_length_b                   7.376
_cell_length_c                   7.429
_cell_volume                     1047.104
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Torardi_JSSCBI_1989_1857.cif
_cod_data_source_block           H3Fe4O15P3
_cod_original_formula_sum        'H3 Fe4 O15 P3'
_cod_database_code               1530891
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
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
Fe1 Fe+3 0.83056 0.51257 0.64736 1 0.0
H1 H+1 0.803 0.716 0.385 1 0.0
O5 O-2 0.7662 0.966 0.9385 1 0.0
O3 O-2 0.8365 0.6272 0.4021 1 0.0
O4 O-2 0.8134 0.7411 0.7472 1 0.0
H2 H+1 0 0.019 0.75 1 0.0
O6 O-2 0.8578 0.7451 0.0868 1 0.0
P2 P+5 0.83132 0.86501 0.91481 1 0.0
Fe2 Fe+3 0.92443 0.22328 0.84415 1 0.0
O8 O-2 0.8881 0.9975 0.8959 1 0.0
O1 O-2 0 0.1225 0.75 1 0.0
O7 O-2 0.0192 0.7342 0.9178 1 0.0
P1 P+5 0 0.6151 0.75 1 0.0
O2 O-2 0.9371 0.492 0.7603 1 0.0
