#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014888.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_9014888
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: ocp1013
;
_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
'Al1.99 Ca2 Cr0.46 Fe0.08 Mg0.45 Mn0.02 O14 Si3'
_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                 97.448
_cell_angle_gamma                90
_cell_length_a                   19.1558
_cell_length_b                   5.9125
_cell_length_c                   8.844
_cell_formula_units_Z            4
_cell_volume                     993.209
_database_code_amcsd             0017600
_exptl_crystal_density_diffrn    3.227
_cod_original_formula_sum        'Ca2 Mg.45 Mn.02 Fe.08 Cr.46 Al1.99 Si3 O14'
_cod_database_code               9014888
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaW1 0.33942 0.50000 0.25044 1.00000 0.02500
CaW2 0.15450 0.50000 0.19028 1.00000 0.02860
MgX 0.25000 0.25000 0.50000 0.45000 0.02420
MnX 0.25000 0.25000 0.50000 0.02000 0.02420
FeX 0.25000 0.25000 0.50000 0.08000 0.02420
CrX 0.25000 0.25000 0.50000 0.12000 0.02420
AlX 0.25000 0.25000 0.50000 0.33000 0.02420
AlY 0.49572 0.24633 0.25492 0.83000 0.01980
CrY 0.49572 0.24633 0.25492 0.17000 0.01980
SiZ1 0.08990 0.00000 0.05020 1.00000 0.02220
SiZ2 0.24740 0.00000 0.16550 1.00000 0.02300
SiZ3 0.40304 0.00000 0.46600 1.00000 0.02190
O1 0.07125 0.22470 0.13680 1.00000 0.02500
O2 0.24590 0.23160 0.26570 1.00000 0.02680
O3 0.41705 0.22300 0.36720 1.00000 0.02430
O4 0.44520 0.50000 0.13190 1.00000 0.02110
O-h5 0.45700 0.00000 0.13180 1.00000 0.02560
O6 0.04430 0.50000 0.36890 1.00000 0.02390
O-h7 0.03380 0.00000 0.37030 1.00000 0.02580
O8 0.17580 0.00000 0.03640 1.00000 0.02550
O9 0.17610 0.50000 0.47930 1.00000 0.02870
O10 0.31380 0.00000 0.06800 1.00000 0.03000
O11 0.18540 0.00000 0.49880 1.00000 0.02980
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017600
