#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/75/9017533.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_9017533
loop_
_publ_author_name
'Ilinets, A. M.'
'Bikbau, M. Y.'
'Nudelman, B. I.'
'Bolotina, N. B.'
_publ_section_title
;
 The peculiarities of the atomic-structure of alinite and jasmundite
 Note: Cr-bearing material
;
_journal_name_full               Kristallografiya
_journal_page_first              71
_journal_page_last               77
_journal_volume                  34
_journal_year                    1989
_chemical_formula_sum            'Al Ca9.6 Cl Mg1.4 O18 Si3'
_chemical_name_mineral           Alinite
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.485
_cell_length_b                   10.485
_cell_length_c                   8.609
_cell_formula_units_Z            2
_cell_volume                     946.432
_database_code_amcsd             0020212
_exptl_crystal_density_diffrn    2.995
_cod_data_source_file            inputs/fixed/downloads/17/17762.cif
_cod_data_source_block           17762
_cod_original_formula_sum        'Ca9.6 Mg1.4 (Si3 Al) O18 Cl'
_cod_database_code               9017533
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-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
Ca1 0.00000 0.26170 0.29090 1.00000 0.01862
Ca2 0.00000 0.00000 0.00000 1.00000 0.00899
Ca3 0.00000 0.50000 0.00000 0.30000 0.00836
Mg3 0.00000 0.50000 0.00000 0.70000 0.00836
Si1 0.21070 0.21070 0.00000 0.75000 0.00709
Al1 0.21070 0.21070 0.00000 0.25000 0.00709
O1 0.17970 0.36470 0.00000 1.00000 0.01874
O2 0.14450 0.14450 0.15290 1.00000 0.01165
O3 0.00000 0.50000 0.25000 1.00000 0.01900
Cl 0.00000 0.00000 0.50000 1.00000 0.02964
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020212
