#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014854.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_9014854
loop_
_publ_author_name
'Mokeeva, V.'
'Makarov, E.'
_publ_section_title
;
 Isomorph in melilites: refining of crystal structure
 of akermanite and intermediate melilite
;
_journal_name_full               Geokhimiya
_journal_page_first              1541
_journal_page_last               1544
_journal_volume                  10
_journal_year                    1979
_chemical_compound_source        'Capo di Bove, Italy'
_chemical_formula_sum            'Al0.66 Ca1.96 Fe0.12 Mg0.24 Na0.04 O7 Si1.3'
_chemical_name_mineral           Akermanite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.738
_cell_length_b                   7.738
_cell_length_c                   5.045
_cell_formula_units_Z            2
_cell_volume                     302.078
_database_code_amcsd             0017812
_exptl_crystal_density_diffrn    2.840
_cod_original_formula_sum        '(Ca1.96 Na.04) Mg.24 Al.66 Fe.12 Si1.3 O7'
_cod_database_code               9014854
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-z
1/2+x,1/2-y,-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
Ca 0.33690 0.16310 0.51120 0.98000 0.01608
Na 0.33690 0.16310 0.51120 0.02000 0.01608
MgT1 0.00000 0.00000 0.00000 0.24000 0.01089
AlT1 0.00000 0.00000 0.00000 0.04000 0.01089
FeT1 0.00000 0.00000 0.00000 0.12000 0.01089
SiT2 0.14330 0.35670 0.95380 0.65000 0.00975
AlT2 0.14330 0.35670 0.95380 0.31000 0.00975
O1 0.50000 0.00000 0.17980 1.00000 0.01684
O2 0.14090 0.35910 0.27300 1.00000 0.01621
O3 0.08510 0.17480 0.80170 1.00000 0.01748
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017812
