#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017723.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_9017723
loop_
_publ_author_name
'Bindi, L.'
'Roberts, A. C.'
'Biagioni, C.'
_publ_section_title
;
 The crystal structure of alstonite, BaCa(CO3)2: an extraordinary example
 of 'hidden' complex twinning in large single crystals
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              699
_journal_page_last               704
_journal_volume                  84
_journal_year                    2020
_chemical_compound_source        'Fallowfield mine, Northumberland, England'
_chemical_formula_sum            'C2 Ba Ca O6'
_chemical_name_mineral           Alstonite
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   17.4360
_cell_length_b                   17.4360
_cell_length_c                   6.1295
_cell_formula_units_Z            12
_cell_volume                     1613.799
_database_code_amcsd             0020914
_exptl_crystal_density_diffrn    3.672
_cod_data_source_file            inputs/fixed/downloads/18/18630.cif
_cod_data_source_block           18630
_cod_original_formula_sum        'Ba Ca C2 O6'
_cod_database_code               9017723
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,z
-y,x-y,z
y,x,z
-x+y,-x,z
-x,-x+y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba1 0.65993 0.00000 0.09659 0.01630
Ba2 0.83960 0.00000 0.59580 0.02955
Ba3 0.50180 0.15658 0.09689 0.01823
Ca1 0.16090 0.00000 0.09850 0.02210
Ca2 0.32472 0.00000 0.59710 0.02710
Ca3 0.31951 0.49915 0.59620 0.02690
C1 0.33280 0.16240 0.92780 0.02710
C2 0.33360 0.16360 0.43450 0.01930
C3 0.00000 0.00000 0.35200 0.01800
C4 0.00000 0.00000 0.83880 0.00700
C5 0.50150 0.00000 0.82870 0.01680
C6 0.33333 0.66667 0.44080 0.02800
C7 0.33333 0.66667 0.91900 0.03600
C8 0.50220 0.00000 0.35760 0.01700
O1 0.40950 0.23720 0.91940 0.03690
O2 0.32940 0.08390 0.92680 0.03120
O3 0.25470 0.16190 0.94250 0.03730
O4 0.33950 0.23820 0.44290 0.03730
O5 0.25890 0.09060 0.42560 0.03870
O6 0.40810 0.15970 0.44940 0.03400
O7 0.07080 0.00000 0.84710 0.02570
O8 0.07420 0.57800 0.83670 0.03550
O9 0.42870 0.00000 0.84240 0.03220
O10 0.67320 0.26040 0.91840 0.03970
O11 0.59810 0.25650 0.45450 0.04800
O12 0.57750 0.07270 0.35090 0.03000
O13 0.43110 0.00000 0.35040 0.03480
O14 0.07250 0.00000 0.35000 0.06700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020914
