#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/62/9016287.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_9016287
loop_
_publ_author_name
'Krivovichev, S. V.'
'Shcherbakova, E. P.'
'Nishanbaev, T. P.'
_publ_section_title
;
 The crystal structure of beta-CaMg2(SO4)3, a mineral phase from coal dumps
 of the Chelyabinsk coal basin, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1469
_journal_page_last               1475
_journal_paper_doi               10.3749/canmin.48.5.1469
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'coal dumps of the Chelyabinsk coal basin, Russia'
_chemical_formula_sum            'Ca3 Mg4 O24 S6'
_chemical_name_mineral           Perkovaite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.581
_cell_length_b                   16.581
_cell_length_c                   7.348
_cell_formula_units_Z            4
_cell_volume                     1749.529
_database_code_amcsd             0018301
_exptl_crystal_density_diffrn    3.014
_cod_original_formula_sum        'S6 Mg4 Ca3 O24'
_cod_database_code               9016287
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 0.33636 0.31945 0.22590 0.01280
S2 0.16348 0.18021 -0.28250 0.01520
S3 0.31904 0.48329 0.71240 0.01310
S4 0.51650 0.33590 0.71090 0.01400
Mg1 0.17363 0.33548 0.02070 0.00700
Mg2 0.15700 0.33050 0.42910 0.02260
Mg3 0.33333 0.66667 0.51700 0.01430
Mg4 0.33333 0.66667 0.92270 0.03540
Ca1 0.52088 0.51238 0.46410 0.02140
Ca2 -0.02440 -0.01530 -0.03080 0.02200
O1 0.43790 0.24130 0.71820 0.01710
O2 0.30200 0.56350 0.71950 0.01820
O3 0.25990 0.19710 -0.28670 0.01820
O4 0.24030 0.30300 0.22990 0.01700
O5 0.34810 0.26560 0.36780 0.02060
O6 0.26640 0.41920 0.56960 0.02570
O7 0.29660 0.43750 0.89330 0.01470
O8 0.39960 0.41790 0.25500 0.01720
O9 0.42020 0.51970 0.68480 0.01810
O10 0.57050 0.35170 0.87420 0.03500
O11 0.15330 0.22100 -0.11950 0.03700
O12 0.48010 0.39870 0.71030 0.03700
O13 0.10090 0.08190 -0.28060 0.03500
O14 0.35670 0.29530 0.04270 0.02420
O15 0.14210 0.21850 -0.43840 0.03500
O16 0.57060 0.35160 0.54550 0.04100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018301
