#------------------------------------------------------------------------------
#$Date: 2010-04-10 19:37:29 +0100 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: svn://www.crystallography.net/cod/cif/9/9000260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000260
loop_
_publ_author_name
'Eventoff, W.'
'Martin, R.'
'Peacor, D. R.'
_publ_section_title
;
 The crystal structure of heterosite
 Locality: Fletcher Quarry, North Groton, New Hampshire, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              45
_journal_page_last               51
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'Fe0.65 Mn0.35 O4 P'
_chemical_name_mineral           Heterosite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.83
_cell_length_b                   9.79
_cell_length_c                   4.769
_cell_volume                     272.194
_exptl_crystal_density_diffrn    3.673
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_269'
_[local]_cod_chemical_formula_sum_orig '(Fe.65 Mn.35) P O4'
_cod_database_code               9000260
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe 0.25000 0.27700 0.94490 0.65000
Mn 0.25000 0.27700 0.94490 0.35000
P 0.25000 0.09350 0.39830 1.00000
O1 0.25000 0.11760 0.71310 1.00000
O2 0.25000 0.44170 0.16140 1.00000
O3 0.04610 0.16840 0.25130 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.00603 0.00388 0.00542 0.00000 0.00000 -0.00166
Mn 0.00603 0.00388 0.00542 0.00000 0.00000 -0.00166
P 0.00654 0.00437 0.00230 0.00000 0.00000 0.00024
O1 0.01240 0.00971 0.00830 0.00000 0.00000 0.00355
O2 0.01171 0.01262 0.00530 0.00000 0.00000 0.00426
O3 0.00844 0.00923 0.00461 0.00289 -0.00056 -0.00071