#------------------------------------------------------------------------------
#$Date: 2014-07-12 10:06:43 +0200 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009892.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_9009892
loop_
_publ_author_name
'Ruszala, F. A.'
'Anderson, J. B.'
'Kostiner, E.'
_publ_section_title
;
 Crystal structures of two isomorphs of arsenoclasite:
 Co5(PO4)2(OH)4 and Mn5(PO4)2(OH)4
 Locality: synthetic
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2417
_journal_page_last               2422
_journal_volume                  16
_journal_year                    1977
_chemical_formula_sum            'H4 Mn5 O12 P2'
_chemical_name_mineral           Gatehouseite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.110
_cell_length_b                   18.032
_cell_length_c                   5.6923
_cell_volume                     935.083
_exptl_crystal_density_diffrn    3.784
_[local]_cod_chemical_formula_sum_orig 'Mn5 P2 O12 H4'
_cod_database_code               9009892
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
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
Mn1 0.01254 0.01356 0.01165 0.00051 -0.00013 -0.00025
Mn2 0.01393 0.01229 0.01254 -0.00114 0.00038 0.00000
Mn3 0.01431 0.01394 0.01203 -0.00114 0.00127 -0.00050
Mn4 0.01292 0.01305 0.01267 0.00012 -0.00051 0.00000
Mn5 0.01406 0.01558 0.01191 0.00102 -0.00025 -0.00063
P1 0.00912 0.01254 0.00887 0.00063 0.00025 -0.00076
P2 0.01051 0.01153 0.00963 0.00063 -0.00013 0.00025
O1 0.01216 0.01483 0.01279 -0.00152 0.00013 0.00025
O2 0.01152 0.01761 0.01431 -0.00241 -0.00190 0.00114
O3 0.01152 0.01456 0.01418 0.00165 -0.00215 -0.00139
O4 0.01723 0.01089 0.01305 0.00089 -0.00101 -0.00165
O5 0.01115 0.01634 0.01279 -0.00126 0.00063 -0.00139
O6 0.01279 0.01748 0.01634 0.00102 -0.00101 -0.00367
O7 0.01292 0.01520 0.01102 -0.00025 0.00025 0.00139
O8 0.01482 0.01202 0.01292 0.00051 0.00076 0.00000
OH9 0.01330 0.01418 0.01115 -0.00202 0.00025 0.00000
OH10 0.01495 0.01405 0.01355 -0.00051 -0.00063 -0.00190
OH11 0.01583 0.01431 0.01267 0.00025 0.00063 -0.00025
OH12 0.01330 0.01254 0.01431 0.00279 -0.00152 -0.00050
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 0.37734 0.12443 0.44640
Mn2 0.39044 0.02892 0.94930
Mn3 0.35093 0.22503 0.93500
Mn4 0.74725 0.93286 0.76530
Mn5 0.50318 0.81984 0.08600
P1 0.67870 0.12243 0.80520
P2 0.42970 0.87349 0.61970
O1 0.74400 0.85660 0.07420
O2 0.50930 0.12710 0.77600
O3 0.72600 0.17130 0.01100
O4 0.71770 0.04240 0.88030
O5 0.26030 0.87550 0.61950
O6 0.49590 0.92970 0.79440
O7 0.48330 0.89080 0.37150
O8 0.48200 0.79760 0.71130
O-H9 0.46750 0.21750 0.25380
O-H10 0.26480 0.79500 0.11900
O-H11 0.25450 0.04340 0.64270
O-H12 0.51810 0.04810 0.27040
_journal_paper_doi 10.1021/ic50175a051