#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$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_year       2005
_chemical_name_common             "Iron phosphate hydroxide"
_chemical_formula_structural      "Fe1.375(PO4)(OH)"
_chemical_formula_moiety          "Fe1.375 O5 P"
_chemical_formula_sum             "Fe1.375 O5 P"
_chemical_formula_weight               187.77
_cell_length_a                    5.19183(12)
_cell_length_b                    5.19183(12)
_cell_length_c                    12.9927(4)
_cell_angle_alpha                 90.0
_cell_angle_beta                  90.0
_cell_angle_gamma                 90.0
_cell_volume                      350.22(1)
_cell_formula_units_Z             4
_cell_measurement_temperature     295
_exptl_crystal_density_diffrn     3.561
_exptl_crystal_density_meas       3.513
_symmetry_cell_setting            tetragonal
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a m d'
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
_cod_database_code 4000547