#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017852.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_9017852
loop_
_publ_author_name
'Stachowicz, M.'
'Parafiniuk, J.'
'Wilson, C.'
'Coles, S.'
'Wozniak, K.'
_publ_section_title
;
 Applications of Hirshfeld surfaces to mineralogy: An example of
 alumohydrocalcite, and the classification of the dundasite group minerals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              110
_journal_page_last               119
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        'Nowa Ruda, Poland'
_chemical_formula_sum            'C2 H12 Al2 Ca O14'
_chemical_name_mineral           Alumohydrocalcite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.8
_cell_angle_beta                 83.9
_cell_angle_gamma                86.5
_cell_length_a                   5.71
_cell_length_b                   6.54
_cell_length_c                   14.64
_cell_formula_units_Z            2
_cell_volume                     537.469
_database_code_amcsd             0020899
_exptl_crystal_density_diffrn    2.188
_cod_data_source_file            inputs/fixed/split/05812.cif
_cod_data_source_block           05812
_cod_original_formula_sum        'Ca Al2 O14 H12 C2'
_cod_database_code               9017852
loop_
_space_group_symop_operation_xyz
x,y,z
-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
Ca1 0.31120 0.10320 0.60522 0.01570
Al1 0.44840 0.19740 0.20180 0.00910
Al2 -0.04700 0.20030 0.20010 0.00840
O1 0.13140 0.20200 0.46470 0.01830
O2 0.37090 0.15010 0.33590 0.00980
O3 -0.02590 0.15860 0.33440 0.01210
O4 0.93230 0.23110 0.07160 0.01360
O5 0.52980 0.22750 0.07220 0.01300
O6 0.75870 0.26280 -0.06120 0.01670
O7 0.19060 0.39320 0.19360 0.00840
O8 0.21630 0.00560 0.19130 0.00890
H8 0.26000 0.91400 0.16000 0.01300
O9 0.29130 0.99740 0.77590 0.01010
O10 0.68540 0.38370 0.21740 0.01030
O11 0.35590 0.80280 0.50750 0.01620
H11A 0.20300 0.80100 0.50000 0.02400
H11B 0.35000 0.69700 0.55300 0.02400
H9 0.26000 0.09200 0.81100 0.02400
O12 0.44910 0.43290 0.63060 0.01960
H12A 0.45600 0.49800 0.67700 0.02900
H12B 0.60700 0.43000 0.61500 0.02900
O13 -0.06380 0.29820 0.67120 0.02100
H13A -0.03000 0.42200 0.69100 0.03100
H13B -0.19700 0.24000 0.70900 0.03100
O14 0.72790 0.73200 0.09650 0.01540
H14A 0.68400 0.73000 0.03900 0.02300
H14B 0.88400 0.74800 0.07100 0.02300
C1 0.16110 0.16950 0.37940 0.00900
C2 0.74040 0.24350 0.02710 0.01000
H7 0.22000 0.49200 0.14300 0.01500
H10 0.71000 0.50400 0.18200 0.01500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020899
