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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010597.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_9010597
loop_
_publ_author_name
'Herwig, S.'
'Hawthorne, F. C.'
_publ_section_title
;
 The topology of hydrogen bonding in brandtite, collinsite and fairfieldite
 Locality: Rapid Creek, Yukon Territory, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1181
_journal_page_last               1196
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'Ca2 Fe0.06 H4 Mg0.92 Mn0.01 O10 P2'
_chemical_name_mineral           Collinsite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.31
_cell_angle_beta                 108.56
_cell_angle_gamma                107.25
_cell_length_a                   5.729
_cell_length_b                   6.778
_cell_length_c                   5.444
_cell_volume                     185.565
_exptl_crystal_density_diffrn    2.974
_[local]_cod_chemical_formula_sum_orig 'Ca2 Mg.92 Mn.01 Fe.06 P2 O10 H4'
_cod_database_code               9010597
_amcsd_database_code             AMCSD#0006078
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 0.00765 0.01038 0.00879 0.00259 0.00351 0.00116
MgM 0.00580 0.00680 0.00640 0.00258 0.00196 0.00095
MnM 0.00580 0.00680 0.00640 0.00258 0.00196 0.00095
FeM 0.00580 0.00680 0.00640 0.00258 0.00196 0.00095
PT 0.00513 0.00637 0.00578 0.00225 0.00175 0.00174
O1 0.00980 0.01020 0.00780 0.00370 0.00190 -0.00070
O2 0.00880 0.01090 0.00890 0.00400 0.00370 0.00550
O3 0.00910 0.00980 0.01040 0.00580 0.00360 0.00360
O4 0.00640 0.01000 0.01000 0.00070 0.00250 0.00240
OW 0.00840 0.00840 0.00880 0.00250 0.00230 0.00240
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 0.30332 0.75897 0.65422 1.00000 0.00910
MgM 0.00000 0.00000 0.00000 0.92000 0.00636
MnM 0.00000 0.00000 0.00000 0.01000 0.00636
FeM 0.00000 0.00000 0.00000 0.06000 0.00636
PT 0.33308 0.24382 0.66329 1.00000 0.00577
O1 0.25585 0.07243 0.40377 1.00000 0.00989
O2 0.33308 0.12722 0.89146 1.00000 0.00899
O3 0.15488 0.37340 0.63328 1.00000 0.00907
O4 0.61936 0.38661 0.72049 1.00000 0.00948
OW 0.94947 0.27786 0.06803 1.00000 0.00884
H1 0.83800 0.31600 -0.07700 1.00000 0.03900
H2 0.11700 0.39200 0.14400 1.00000 0.05000