#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015807.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_9015807
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: ocp1028
;
_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
'Al2.25 Ca2 Cr0.31 Fe0.03 H2 Mg0.4 Mn0.01 O14 Si3'
_chemical_name_mineral           Pumpellyite-(Al)
_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                 97.513
_cell_angle_gamma                90
_cell_length_a                   19.105
_cell_length_b                   5.9021
_cell_length_c                   8.8143
_cell_formula_units_Z            4
_cell_volume                     985.365
_database_code_amcsd             0017599
_exptl_crystal_density_diffrn    3.230
_cod_original_formula_sum
'Ca2 Mg.4 Mn.01 Fe.03 Cr.31 Al2.25 Si3 O14 H2'
_cod_database_code               9015807
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 0.33946 0.50000 0.25015 1.00000 0.01400
CaW2 0.15447 0.50000 0.19028 1.00000 0.01730
MgX 0.25000 0.25000 0.50000 0.40000 0.01380
MnX 0.25000 0.25000 0.50000 0.01000 0.01380
FeX 0.25000 0.25000 0.50000 0.03000 0.01380
CrX 0.25000 0.25000 0.50000 0.15000 0.01380
AlX 0.25000 0.25000 0.50000 0.41000 0.01380
CrY 0.49567 0.24622 0.25490 0.08000 0.01030
AlY 0.49567 0.24622 0.25490 0.92000 0.01030
SiZ1 0.08974 0.00000 0.05028 1.00000 0.01010
SiZ2 0.24766 0.00000 0.16570 1.00000 0.01100
SiZ3 0.40311 0.00000 0.46569 1.00000 0.01060
O1 0.07104 0.22420 0.13690 1.00000 0.01380
O2 0.24594 0.22990 0.26580 1.00000 0.01580
O3 0.41682 0.22230 0.36720 1.00000 0.01480
O4 0.44500 0.50000 0.13050 1.00000 0.01320
O-h5 0.45810 0.00000 0.13190 1.00000 0.01440
O6 0.04450 0.50000 0.36990 1.00000 0.01190
O-h7 0.03270 0.00000 0.36790 1.00000 0.01590
O8 0.17550 0.00000 0.03660 1.00000 0.01470
O9 0.17600 0.50000 0.47790 1.00000 0.01590
O10 0.31320 0.00000 0.06540 1.00000 0.02030
O11 0.18540 0.00000 0.49750 1.00000 0.01270
H7 0.44000 0.00000 0.47970 1.00000 0.05000
H11 0.13750 0.00000 0.44200 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017599
