#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015491.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_9015491
loop_
_publ_author_name
'Nagashima, M.'
'Akasaka, M.'
'Ikeda, K.'
'Kyono, A.'
'Makino, K.'
_publ_section_title
;
 X-ray single-crystal and optical spectroscopic study of chromian pumpellyite
 from Sarany, Urals, Russia
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              187
_journal_page_last               193
_journal_paper_doi               10.2465/jmps.090717b
_journal_volume                  105
_journal_year                    2010
_chemical_compound_source        'Sarany, Ural Mountains, Russia'
_chemical_formula_sum            'Al1.686 Ca2 Cr0.824 H4 Mg0.49 O14 Si3'
_chemical_name_mineral           Pumpellyite-(Mg)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.44
_cell_angle_gamma                90
_cell_length_a                   8.807
_cell_length_b                   5.943
_cell_length_c                   19.18
_cell_formula_units_Z            4
_cell_volume                     995.430
_database_code_amcsd             0018298
_exptl_crystal_density_diffrn    3.287
_cod_original_formula_sum        'Ca2 Mg.49 Cr.824 Al1.686 Si3 O14 H4'
_cod_database_code               9015491
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
-x,y,-z
-x,1/2+y,1/2-z
x,-y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-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 0.25077 0.50000 0.33966 1.00000 0.00655
CaW2 0.18917 0.50000 0.15457 1.00000 0.00911
MgX 0.50000 0.25000 0.25000 0.49000 0.00430
CrX 0.50000 0.25000 0.25000 0.30800 0.00430
AlX 0.50000 0.25000 0.25000 0.20200 0.00430
AlY 0.25431 0.24666 0.49562 0.74200 0.00370
CrY 0.25431 0.24666 0.49562 0.25800 0.00370
SiZ1 0.05059 0.00000 0.09043 1.00000 0.00461
SiZ2 0.16573 0.00000 0.24804 1.00000 0.00511
SiZ3 0.46542 0.00000 0.40274 1.00000 0.00479
O1 0.13765 0.22510 0.07205 1.00000 0.00660
O2 0.26625 0.23080 0.24618 1.00000 0.00710
O3 0.36692 0.22310 0.41643 1.00000 0.00710
O4 0.13090 0.50000 0.44493 1.00000 0.00520
O-h5 0.13090 0.50000 0.45754 1.00000 0.00750
O6 0.36970 0.50000 0.04490 1.00000 0.00610
O-h7 0.37000 0.00000 0.03388 1.00000 0.00850
O8 0.03530 0.00000 0.17616 1.00000 0.00640
O9 0.47690 0.50000 0.17662 1.00000 0.00830
O-h10 0.06660 0.00000 0.31382 1.00000 0.00950
O-h11 0.50240 0.50000 0.31525 1.00000 0.00810
H5 0.02000 0.00000 0.45900 1.00000 0.05000
H7 0.48180 0.00000 0.04500 1.00000 0.05000
H10 0.12100 0.00000 0.36190 1.00000 0.05000
H11 0.57800 0.50000 0.35790 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018298
