#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/48/9014884.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_9014884
loop_
_publ_author_name
'Fischer, R. X.'
'Tillmanns, E.'
_publ_section_title
;
 Die Kristallstrukturen von naturlichem Na2Ca2Si3O9
 vom Mt.Shaheru (Zaire) und aus dem Mayener Feld (Eifel)
 Note: this is the high-temperature form of combeite
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              49
_journal_page_last               59
_journal_volume                  1983
_journal_year                    1983
_chemical_compound_source        'Mt. Shaheru, Zaire'
_chemical_formula_sum            'Ca4 Na4 O18 Si6'
_chemical_name_mineral           Combeite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.429
_cell_length_b                   10.429
_cell_length_c                   13.149
_cell_formula_units_Z            3
_cell_volume                     1238.536
_database_code_amcsd             0019535
_exptl_crystal_density_diffrn    2.851
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Na4 Ca4 Si6 O18'
_cod_database_code               9014884
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Na1 0.50000 0.00000 0.00000 1.00000 0.02660
Na2 0.00000 0.00000 0.25040 0.50000 0.01001
Ca1 0.50000 0.00000 0.50000 1.00000 0.02546
Ca2 0.00000 0.00000 0.00000 1.00000 0.00684
Si 0.84900 0.69800 0.43580 1.00000 0.01381
O1 0.25240 0.00000 0.50000 1.00000 0.04433
O2 0.76110 0.52220 0.44540 1.00000 0.03420
O3 0.88500 0.77000 0.32600 1.00000 0.03040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019535
