#------------------------------------------------------------------------------
#$Date: 2017-09-03 03:49:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008736.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_1008736
loop_
_publ_author_name
'Elkaïm, E.'
'Berar, J. F.'
'Gleitzer, C.'
'Malaman, B.'
'Ijjaali, M.'
'Lecomte, C.'
_publ_section_title
;
 Occurrence of a monoclinic distortion in β-Fe₂PO₅
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              428
_journal_page_last               431
_journal_paper_doi               10.1107/s0108768195014273
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Fe2 (P O5)'
_chemical_formula_sum            'Fe2 O5 P'
_chemical_name_systematic        'Iron iron(III) phosphate(V) - β'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.368(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2956(7)
_cell_length_b                   7.5605(7)
_cell_length_c                   7.2512(7)
_cell_volume                     355.2
_refine_ls_R_factor_all          0.052
_cod_database_code               1008736
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe2+ 4 b 0. 0.5 0. 1. 0 d
Fe2 Fe2+ 4 c 0.75 0.25 0.25 1. 0 d
O1 O2- 8 f 0.561(1) 0.756(1) -0.060(1) 1. 0 d
O2 O2- 8 f 0.293(1) 0.490(1) 0.687(1) 1. 0 d
O3 O2- 4 e 0.75 0.3675(15) 0. 1. 0 d
P1 P5+ 4 e 0.25 0.1244(6) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.500
O2- -2.000
P5+ 5.000
