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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010598.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_9010598
loop_
_publ_author_name
'Herwig, S.'
'Hawthorne, F. C.'
_publ_section_title
;
 The topology of hydrogen bonding in brandtite, collinsite and fairfieldite
 Locality: Foote mine, North Carolina, USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1181
_journal_page_last               1196
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'Ca2 Fe0.23 H4 Mg0.01 Mn0.73 O10 P2'
_chemical_name_mineral           Fairfieldite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.39
_cell_angle_beta                 108.63
_cell_angle_gamma                90.29
_cell_length_a                   5.795
_cell_length_b                   6.576
_cell_length_c                   5.496
_cell_volume                     193.230
_exptl_crystal_density_diffrn    3.088
_[local]_cod_chemical_formula_sum_orig 'Ca2 Mn.73 Mg.01 Fe.23 P2 O10 H4'
_cod_database_code               9010598
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
CaX 0.00930 0.00900 0.00860 0.00020 0.00300 0.00120
MnM 0.00950 0.01050 0.00710 0.00050 0.00200 -0.00010
MgM 0.00950 0.01050 0.00710 0.00050 0.00200 -0.00010
FeM 0.00950 0.01050 0.00710 0.00050 0.00200 -0.00010
PT 0.00830 0.00650 0.00590 0.00040 0.00170 0.00180
O1 0.01290 0.01080 0.00780 -0.00040 0.00300 -0.00070
O2 0.01170 0.01050 0.00860 0.00090 0.00240 0.00480
O3 0.00970 0.01030 0.01140 0.00200 0.00240 0.00320
O4 0.01060 0.00810 0.01100 -0.00070 0.00340 0.00210
OW 0.01540 0.01020 0.00900 0.00110 0.00290 0.00150
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaX 0.60100 0.23370 0.33290 1.00000 0.00910
MnM 0.00000 0.00000 0.00000 0.73000 0.00950
MgM 0.00000 0.00000 0.00000 0.01000 0.00950
FeM 0.00000 0.00000 0.00000 0.23000 0.00950
PT 0.24520 0.23240 0.64750 1.00000 0.00700
O1 0.24510 0.06930 0.39610 1.00000 0.01110
O2 0.30500 0.11790 0.87810 1.00000 0.01010
O3 0.00210 0.32710 0.61450 1.00000 0.01060
O4 0.45450 0.39940 0.69570 1.00000 0.01000
OW -0.15290 0.29990 0.06740 1.00000 0.01190
H1 -0.27700 0.34600 -0.07100 1.00000 0.05200
H2 -0.07200 0.43200 0.18100 1.00000 0.05400
_journal_paper_doi 10.2113/gscanmin.44.5.1181