#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014283.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_9014283
loop_
_publ_author_name
'Hamada, M.'
'Akasaka, M.'
'Seto, S.'
'Makino, K.'
_publ_section_title
;
 Crystal chemistry of chromian pumpellyite from Osayama, Okayama Prefecture, Japan
 Sample: ocp1211
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1294
_journal_page_last               1304
_journal_paper_doi               10.2138/am.2010.3376
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Osayama ultramafic body, Okayama, Japan'
_chemical_formula_sum
'Al2.36 Ca2 Cr0.04 Fe0.1 H3 Mg0.47 Mn0.01 O14 Si3 Ti0.02'
_chemical_name_mineral           Pumpellyite-(Mg)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.449
_cell_angle_gamma                90
_cell_length_a                   19.1129
_cell_length_b                   5.8963
_cell_length_c                   8.818
_cell_volume                     985.361
_database_code_amcsd             0017597
_exptl_crystal_density_diffrn    3.207
_cod_original_formula_sum
'Ca2 Mg.47 Mn.01 Fe.1 Cr.04 Al2.36 Ti.02 Si3 O14 H3'
_cod_database_code               9014283
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
CaW1 0.01200 0.01740 0.01400 0.00000 0.00300 0.00000
CaW2 0.01300 0.01420 0.02650 0.00000 0.00060 0.00000
MgX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020
MnX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020
FeX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020
CrX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020
AlX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020
AlY 0.00920 0.00900 0.00880 0.00000 0.00320 0.00070
TiY 0.00920 0.00900 0.00880 0.00000 0.00320 0.00070
SiZ1 0.01040 0.01250 0.01130 0.00000 0.00200 0.00000
SiZ2 0.01200 0.01190 0.01180 0.00000 0.00100 0.00000
SiZ3 0.00960 0.01280 0.01030 0.00000 0.00120 0.00000
O1 0.01520 0.01480 0.01760 -0.00280 0.00660 -0.00040
O2 0.01510 0.01130 0.01670 -0.00180 -0.00080 0.00080
O3 0.01640 0.01460 0.01540 0.00210 0.00500 0.00020
O4 0.00780 0.01290 0.01270 0.00000 -0.00100 0.00000
O-h5 0.01310 0.01500 0.01550 0.00000 0.00000 0.00000
O6 0.01190 0.01240 0.01440 0.00000 0.00370 0.00000
O-h7 0.01700 0.01500 0.01290 0.00000 0.00270 0.00000
O8 0.01260 0.02200 0.01320 0.00000 -0.00010 0.00000
O9 0.01280 0.02200 0.01220 0.00000 0.00230 0.00000
O10 0.01270 0.03000 0.01800 0.00000 0.00400 0.00000
O11 0.01500 0.02000 0.01520 0.00000 0.00190 0.00000
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
CaW1 0.33945 0.50000 0.25010 1.00000 0.01430
CaW2 0.15449 0.50000 0.19087 1.00000 0.01810
MgX 0.25000 0.25000 0.50000 0.47000 0.01410
MnX 0.25000 0.25000 0.50000 0.01000 0.01410
FeX 0.25000 0.25000 0.50000 0.10000 0.01410
CrX 0.25000 0.25000 0.50000 0.04000 0.01410
AlX 0.25000 0.25000 0.50000 0.38000 0.01410
AlY 0.49561 0.24602 0.25485 0.99000 0.00880
TiY 0.49561 0.24602 0.25485 0.01000 0.00880
SiZ1 0.08985 0.00000 0.05072 1.00000 0.01130
SiZ2 0.24752 0.00000 0.16555 1.00000 0.01190
SiZ3 0.40308 0.00000 0.46562 1.00000 0.01090
O1 0.07094 0.22530 0.13720 1.00000 0.01550
O2 0.24570 0.23170 0.26590 1.00000 0.01460
O3 0.41746 0.22360 0.36690 1.00000 0.01520
O4 0.44478 0.50000 0.13060 1.00000 0.01140
O-h5 0.45770 0.00000 0.13250 1.00000 0.01470
O6 0.04494 0.50000 0.37020 1.00000 0.01270
O-h7 0.03330 0.00000 0.36770 1.00000 0.01490
O8 0.17540 0.00000 0.03560 1.00000 0.01610
O9 0.17610 0.50000 0.47790 1.00000 0.01560
O10 0.31310 0.00000 0.06640 1.00000 0.02030
O11 0.18520 0.00000 0.49710 1.00000 0.01660
H7 0.03500 0.00000 0.47920 1.00000 0.05000
H10 0.36200 0.00000 0.11800 1.00000 0.05000
H11 0.13380 0.00000 0.47100 1.00000 0.05000