#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/62/9016242.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_9016242
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: ocp1016
;
_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 Cr0.42 Fe0.09 H Mg0.48 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                 97.497
_cell_angle_gamma                90
_cell_length_a                   19.174
_cell_length_b                   5.9194
_cell_length_c                   8.830
_cell_formula_units_Z            4
_cell_volume                     993.625
_database_code_amcsd             0017601
_exptl_crystal_density_diffrn    3.227
_cod_original_formula_sum
'Ca2 Mg.48 Mn.02 Fe.09 Cr.42 Al1.99 Si3 O14 H'
_cod_database_code               9016242
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 0.33953 0.50000 0.25077 1.00000 0.01950
CaW2 0.15443 0.50000 0.19033 1.00000 0.02300
MgX 0.25000 0.25000 0.50000 0.48000 0.01970
MnX 0.25000 0.25000 0.50000 0.02000 0.01970
FeX 0.25000 0.25000 0.50000 0.09000 0.01970
CrX 0.25000 0.25000 0.50000 0.10000 0.01970
AlX 0.25000 0.25000 0.50000 0.31000 0.01970
AlY 0.49569 0.24607 0.25472 0.84000 0.01570
CrY 0.49569 0.24607 0.25472 0.16000 0.01570
SiZ1 0.09000 0.00000 0.05050 1.00000 0.01670
SiZ2 0.24745 0.00000 0.16590 1.00000 0.01800
SiZ3 0.40310 0.00000 0.46570 1.00000 0.01670
O1 0.07116 0.22530 0.13660 1.00000 0.02100
O2 0.24590 0.23150 0.26540 1.00000 0.02320
O3 0.41680 0.22270 0.36660 1.00000 0.01970
O4 0.44520 0.50000 0.13130 1.00000 0.01730
O-h5 0.45730 0.00000 0.13210 1.00000 0.01790
O6 0.04510 0.50000 0.36920 1.00000 0.01930
O-h7 0.03370 0.00000 0.36940 1.00000 0.02190
O8 0.17590 0.00000 0.03620 1.00000 0.02050
O9 0.17520 0.50000 0.47730 1.00000 0.02430
O10 0.31340 0.00000 0.06740 1.00000 0.02610
O11 0.18510 0.00000 0.49900 1.00000 0.02090
H10 0.32000 0.00000 0.17940 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017601
