#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017808.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_9017808
loop_
_publ_author_name
'Costa, U.'
'Ballirano, P.'
_publ_section_title
;
 Improved powder X-ray data for the cement phase Ca12Al14O32F2 (C11A7f)
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              56
_journal_page_last               61
_journal_volume                  15
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al7 Ca6 F0.87 O16'
_chemical_name_mineral           Fluormayenite
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.96269
_cell_length_b                   11.96269
_cell_length_c                   11.96269
_cell_formula_units_Z            4
_cell_volume                     1711.932
_database_code_amcsd             0019955
_exptl_crystal_density_diffrn    2.723
_cod_data_source_file            inputs/fixed/downloads/19/19715.cif
_cod_data_source_block           19715
_cod_original_formula_sum        'Ca6 Al7 O16 F.87'
_cod_database_code               9017808
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-z,x,-y
-z,1/2+x,1/2-y
1/2-y,z,-x
-y,1/2+z,1/2-x
1/2-x,y,-z
-x,1/2+y,1/2-z
1/4+x,3/4-z,1/4-y
3/4+x,1/4-z,3/4-y
1/4+z,3/4-y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4+z,1/4+y,1/4+x
3/4+z,3/4+y,3/4+x
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
-z,1/2-x,y
1/2-z,-x,1/2+y
-y,1/2-z,x
1/2-y,-z,1/2+x
-x,1/2-y,z
1/2-x,-y,1/2+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4-z,3/4+y,1/4-x
1/4-z,1/4+y,3/4-x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
3/4-x,1/4-z,1/4+y
1/4-x,3/4-z,3/4+y
3/4-z,1/4-y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-y,1/4-x,1/4+z
1/4-y,3/4-x,3/4+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al1 0.00690 0.00690 0.00690 -0.00110 -0.00110 -0.00110
Al2 0.00600 0.01000 0.01000 0.00000 0.00000 0.00000
O1 0.01670 0.00700 0.00300 -0.00500 0.00000 0.00600
O2 0.01100 0.01100 0.01100 0.00200 0.00200 0.00200
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 0.11020 0.00000 0.25000 0.68900 0.00660
Ca2 0.06540 0.00000 0.25000 0.31100 0.00660
Al1 0.23096 0.23096 0.23096 1.00000 ?
Al2 0.37500 0.00000 0.25000 1.00000 ?
O1 0.19310 0.28600 0.10000 1.00000 ?
O2 0.31480 0.31480 0.31480 1.00000 ?
F 0.87500 0.00000 0.25000 0.29000 0.03000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019955