#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000547.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_4000547
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049406r
_journal_year                    2005
_chemical_formula_moiety         'Fe1.375 O5 P'
_chemical_formula_structural     Fe1.375(PO4)(OH)
_chemical_formula_sum            'Fe1.375 O5 P'
_chemical_formula_weight         187.77
_chemical_name_common            'Iron phosphate hydroxide'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.19183(12)
_cell_length_b                   5.19183(12)
_cell_length_c                   12.9927(4)
_cell_measurement_temperature    295
_cell_volume                     350.22(1)
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_density_meas      3.513
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4000547
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+1/4,+x+3/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+1/4,-x+1/4,+z+3/4
5 -x,+y,+z
6 -y+1/4,-x+3/4,+z+1/4
7 +x+1/2,-y,+z+1/2
8 +y+1/4,+x+1/4,+z+3/4
-1 -x,-y,-z
-2 +y+3/4,-x+1/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+3/4,+x+3/4,-z+1/4
-5 +x,-y,-z
-6 +y+3/4,+x+1/4,-z+3/4
-7 -x+1/2,+y,-z+1/2
-8 -y+3/4,-x+3/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+3/4,+x+1/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+3/4,-x+3/4,+z+1/4
105 -x+1/2,+y+1/2,+z+1/2
106 -y+3/4,-x+1/4,+z+3/4
107 +x,-y+1/2,+z
108 +y+3/4,+x+3/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/4,-x+3/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+1/4,+x+1/4,-z+3/4
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/4,+x+3/4,-z+1/4
-107 -x,+y+1/2,-z
-108 -y+1/4,-x+1/4,-z+3/4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
P P1 0.0 0.75 0.125 1.0 Uiso 0.0134(8) 4
O O1 0.0 0.5045(5) 0.19024(22) 1.0 Uiso 0.0264(11) 16
O O2 0.0 0.25 0.375 1.0 Uiso 0.0142(18) 4
FE Fe1 0.0 0.0420(5) 0.4939(4) 0.3438(9) Uiso 0.0166(5) 16
