#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/75/9017542.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_9017542
loop_
_publ_author_name
'Wiedenmann, D.'
'Zaitsev, A. N.'
'Britvin, S. N.'
'Krivovichev, S. V.'
'Keller, J.'
_publ_section_title
;
 Alumoakermanite, (Ca,Na)2(Al,Mg,Fe2+)(Si2O7), a new mineral from the active
 carbonatite-nephelinite-phonolite volcano Oldoinyo Lengai, northern Tanzania
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              373
_journal_page_last               384
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Oldoinyo Lengai, northern Tanzania'
_chemical_formula_sum            'Al0.5 Ca1.52 Fe0.3 Mg0.2 Na0.48 O7 Si2'
_chemical_name_mineral           Alumoakermanite
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_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                   7.7661
_cell_length_b                   7.7661
_cell_length_c                   5.0297
_cell_formula_units_Z            2
_cell_volume                     303.353
_database_code_amcsd             0020206
_exptl_crystal_density_diffrn    3.013
_cod_data_source_file            inputs/fixed/downloads/18/18339.cif
_cod_data_source_block           18339
_cod_original_formula_sum        '(Ca1.52 Na.48) (Al.5 Fe.3 Mg.2) Si2 O7'
_cod_database_code               9017542
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_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
Ca1 0.02040 0.02040 0.01380 0.00630 -0.00160 -0.00160
Na1 0.02040 0.02040 0.01380 0.00630 -0.00160 -0.00160
Al2 0.01110 0.01110 0.01540 0.00000 0.00000 0.00000
Fe2 0.01110 0.01110 0.01540 0.00000 0.00000 0.00000
Mg2 0.01110 0.01110 0.01540 0.00000 0.00000 0.00000
Si 0.01220 0.01220 0.01060 0.00140 0.00020 0.00020
O1 0.02930 0.02930 0.01200 -0.01700 0.00000 0.00000
O2 0.03010 0.03010 0.01360 0.00630 0.00250 0.00250
O3 0.03720 0.01860 0.02140 -0.00740 0.00530 -0.00450
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 0.66382 0.83618 0.49132 0.76000 0.01820
Na1 0.66382 0.83618 0.49132 0.24000 0.01820
Al2 0.00000 0.00000 0.00000 0.50000 0.01250
Fe2 0.00000 0.00000 0.00000 0.30000 0.01250
Mg2 0.00000 0.00000 0.00000 0.20000 0.01250
Si 0.85952 0.64048 0.05699 1.00000 0.01169
O1 0.50000 0.00000 0.82400 1.00000 0.02370
O2 0.85812 0.64188 0.74110 1.00000 0.02460
O3 0.91720 0.81825 0.20260 1.00000 0.02570
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020206
