#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016545.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_9016545
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: ocp0604
;
_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
'Al2.22 Ca2 Cr0.27 Fe0.05 H2 Mg0.45 Mn0.01 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                 97.540
_cell_angle_gamma                90
_cell_length_a                   19.0935
_cell_length_b                   5.900
_cell_length_c                   8.810
_cell_formula_units_Z            4
_cell_volume                     983.880
_database_code_amcsd             0017598
_exptl_crystal_density_diffrn    3.231
_cod_original_formula_sum
'Ca2 Mg.45 Mn.01 Fe.05 Cr.27 Al2.22 Si3 O14 H2'
_cod_database_code               9016545
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 0.33949 0.50000 0.25040 1.00000 0.01240
CaW2 0.15470 0.50000 0.19020 1.00000 0.01570
MgX 0.25000 0.25000 0.50000 0.45000 0.01050
MnX 0.25000 0.25000 0.50000 0.01000 0.01050
FeX 0.25000 0.25000 0.50000 0.05000 0.01050
CrX 0.25000 0.25000 0.50000 0.11000 0.01050
AlX 0.25000 0.25000 0.50000 0.38000 0.01050
CrY 0.49569 0.24610 0.25461 0.08000 0.00930
AlY 0.49569 0.24610 0.25461 0.92000 0.00930
SiZ1 0.08983 0.00000 0.05010 1.00000 0.00990
SiZ2 0.24745 0.00000 0.16610 1.00000 0.01010
SiZ3 0.40294 0.00000 0.46600 1.00000 0.00910
O1 0.07060 0.22420 0.13750 1.00000 0.01320
O2 0.24608 0.22970 0.26620 1.00000 0.01380
O3 0.41750 0.22150 0.36760 1.00000 0.01310
O4 0.44490 0.50000 0.13090 1.00000 0.00930
O-h5 0.45790 0.00000 0.13220 1.00000 0.01210
O6 0.04450 0.50000 0.36910 1.00000 0.00910
O-h7 0.03310 0.00000 0.36790 1.00000 0.01250
O8 0.17580 0.00000 0.03650 1.00000 0.01090
O9 0.17620 0.50000 0.47880 1.00000 0.01480
O10 0.31300 0.00000 0.06740 1.00000 0.01990
O11 0.18560 0.00000 0.49880 1.00000 0.01435
H5 0.40640 0.00000 0.13000 1.00000 0.05000
H7 0.05000 0.00000 0.47800 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017598
